The Human Phenotype Ontology in 2024: phenotypes around the world.

The Human Phenotype Ontology (HPO) is a widely used resource that comprehensively organizes and defines the phenotypic features of human disease, enabling computational inference and supporting genomic and phenotypic analyses through semantic similarity and machine learning algorithms. The HPO has widespread applications in clinical diagnostics and translational research, including genomic diagnostics, gene-disease discovery, and cohort analytics. In recent years, groups around the world have developed translations of the HPO from English to other languages, and the HPO browser has been internationalized, allowing users to view HPO term labels and in many cases synonyms and definitions in ten languages in addition to English. Since our last report, a total of 2239 new HPO terms and 49235 new HPO annotations were developed, many in collaboration with external groups in the fields of psychiatry, arthrogryposis, immunology and cardiology. The Medical Action Ontology (MAxO) is a new effort to model treatments and other measures taken for clinical management. Finally, the HPO consortium is contributing to efforts to integrate the HPO and the GA4GH Phenopacket Schema into electronic health records (EHRs) with the goal of more standardized and computable integration of rare disease data in EHRs.

The coexistence of high piezoelectricity and superior optical absorption in Janus Bi2X2Y (X = Te, Se; Y = Te, Se, S) monolayers.

Bismuth chalcogenide and its derivatives have been attracting attention in various fields as semiconductors or topological insulators. Inspired by the high piezoelectric properties of Janus Bi2TeSeS monolayer and the excellent optical absorption properties of the Bi2X3 (X = Te, Se, S) monolayers, we theoretically predicted four new-type two-dimensional (2D) monolayers Janus Bi2X2Y (X = Te, Se; Y = Te, Se, S) using the first principles combined with density functional theory (DFT). The thermal, dynamic, and mechanical stabilities of Janus Bi2X2Y monolayers were confirmed based on ab initio molecular dynamics (AIMD) simulations, phonon dispersion, and elastic constants calculations. Their elastic properties, band structures, piezoelectric, and optical properties were systematically investigated. It was found that Janus Bi2X2Y monolayers have a typical Mexican hat-shaped valence band edge structure and, therefore, have a ring-shaped flat band edge, which results in their indirect band gaps. The results show that Janus Bi2X2Y monolayers are semiconductors with moderate band gaps (0.62-0.98 eV at the HSE + SOC level). After considering the electron-phonon renormalization (EPR), the band gaps are reduced by less than 5% at 0 K under the zero-point renormalization (ZPR) and further reduced by approximately 10% at 300 K. Besides, Janus Bi2X2Y monolayers also exhibit excellent optical absorption properties in the blue-UV light region, with the peak values at the order of 8 × 105 cm-1. Particularly, the Janus Bi2Te2S monolayer was found to exhibit a piezoelectric strain coefficient d11 of up to 20.30 pm V-1, which is higher than that of most of the 2D materials. Our results indicate that Janus Bi2X2Y monolayers could be promising candidates in solar cells, optical absorption, and optoelectronic devices; especially, a Janus Bi2Te2S monolayer can also be an excellent piezoelectric material with great prospects in the fields of mechanical and electrical energy conversion.

Electronic structure and magnetothermal properties of two-dimensional ScCl.

Two-dimensional ferromagnetic materials with intrinsic half-metallic properties have strong application advantages in nanoscale spintronics. Herein, density functional theory calculations show that monolayer ScCl is a ferromagnetic metallic material when undoped (n = 0), and the transition from metal to half-metal occurs with the continuous doping of holes. On the contrary, as the concentration of doped electrons increases, the system will exhibit metallic characteristics, which is particularly evident from a variation in spin polarizability. Furthermore, we have discussed how doped carriers affect the shape of the Fermi surface and the Fermi velocity of electrons. Most importantly, Monte Carlo simulations show that the ScCl monolayer is particularly regulated by carrier concentration (n) and magnetic field (h). Additionally, trends in energy and magnetic exchange coupling in different magnetic configurations (AFM phase and FM phase) with different doping concentrations are presented. When n < -0.16, the material is not only a half-metallic material that easily flips the magnetic axis, but also proves to be a candidate ferromagnetic material that works stably at room temperature in terms of dynamic stability. In addition, the origin of magnetocrystalline anisotropy is analyzed, and the contribution of different orbitals to spin-orbit coupling is presented. Moreover, we note that when magnetic field is small (h < 1 T), the change in size has a significant effect on ferromagnetic phase transition. However, when the system size is large (size >15 nm), TC is less sensitive to magnetic field. In addition, hole doping and size effect will greatly affect the hC of the system, but when the hole doping exceeds the critical value (n = -0.16), its influence on the hysteresis loop is no longer obvious. These interesting magnetic phenomena and easily adjustable physical properties show us that monolayer ScCl will be a promising functional material.

The thermoelectric properties of CdBr, CdI, and Janus Cd2BrI monolayers with low lattice thermal conductivity.

The investigation and development of high thermoelectric value materials has become a research hotspot in recent years. In this work, based on the density functional theory on the Perdew-Burke-Ernzerhof (GGA-PBE) level, the thermoelectric properties of transition metal halides CdBr, Janus Cd2BrI, and CdI monolayers have been systematically investigated using Boltzmann transport theory. The calculation of the electronic band structure shows that these three materials have indirect band gap semiconductor properties. For carrier transport, the electron mobilities for CdBr, Janus Cd2BrI, and CdI monolayers are found to be 74, 16, 21 cm2 s-1 V-1 for p-type doping and 116, 102, 78 cm2 s-1 V-1 for n-type doping. Regarding their phonon transport, the CdBr, Cd2BrI, and CdI monolayers all have very low lattice thermal conductivity (4.78, 2.46, and 1.65 W m-1 K-1, respectively) that decreases with increasing temperature, which is favorable for obtaining large zT values. The electrical transport results show that the performance of p-type doping is better than that of n-type doping. At 300 K, the Seebeck coefficients of p-type doping for the CdBr, Cd2BrI, and CdI monolayers are 217.72, 246.43, and 226.24 µV K-1, respectively. In addition, we predict that the zT values of the CdBr, Cd2BrI, and CdI monolayers are 0.62, 1.64, and 0.87 for p-type doping at 300 K respectively. The zT values increase with the increase of temperature. In particular, the Janus Cd2BrI monolayer has a zT value of 3.03 at 600 K. These results suggest that all these materials can be good candidates for thermoelectric materials.

Equibiaxial strain regulates the electronic structure and mechanical, piezoelectric, and thermal transport properties of the 2H-phase monolayers CrX2 (X = S, Se, Te).

A superior piezoelectric coefficient and diminutive lattice thermal conductivity are advantageous for the application of a two-dimensional semiconductor in piezoelectric and thermoelectric devices, whereas an imperfect piezoelectric coefficient and large lattice thermal conductivity limit the practical application of the material. In this study, we investigate how the equibiaxial strain regulates the electronic structure, and mechanical, piezoelectric, and thermal transport properties. Tensile strain can deduce the bandgap of the monolayer CrX2 (X = S, Se, Te), whereas compressive strain has an opposite effect. Additionally, the transition from a semiconductor to a metal state and the transition between direct and indirect band gaps will occur at appropriate strain values, so the electronic structure can be effectively regulated. The reason is the different sensitivities of the energy corresponding to K and Γ on the valence band to the strain due to the changes in different orbital overlaps. The tensile strain can effectively improve the flexibility of monolayers CrX2, which provides a possibility for the application of flexible electronic devices. Furthermore, the tensile strain can improve the piezoelectric strain coefficient of monolayers CrX2. Using Slacks formulation, we calculate the lattice thermal conductivity, and the tensile biaxial strain can reduce the lattice thermal conductivity. Our research provides a strategy to enhance the piezoelectric and flexible electronic applications and decrease the lattice thermal conductivity, which can benefit the thermoelectric applications.

Associations between UGT1A1, SLCO1B1, SLCO1B3, BLVRA and HMOX1 polymorphisms and susceptibility to neonatal severe hyperbilirubinemia in Chinese Han population.

BACKGROUND: Severe neonatal hyperbilirubinemia could lead to kernicterus and neonatal death. This study aimed to analyze the association between single nucleotide polymorphisms in genes involved in bilirubin metabolism and the incidence of severe hyperbilirubinemia. METHODS: A total of 144 neonates with severe hyperbilirubinemia and 50 neonates without or mild hyperbilirubinemia were enrolled in 3 institutions between 2019 and 2020. Twelve polymorphisms of 5 genes (UGT1A1, SLCO1B1, SLCO1B3, BLVRA, and HMOX1) were analyzed by PCR amplification of genomic DNA. Genotyping was performed using an improved multiplex ligation detection reaction technique based on ligase detection reaction. RESULTS: The frequencies of the A allele in UGT1A1-rs4148323 and the C allele in SLCO1B3-rs2417940 in the severe hyperbilirubinemia group (30.2% and 90.6%, respectively) were significantly higher than those in the controls (30.2% vs.13.0%, 90.6% vs. 78.0%, respectively, both p < 0.05). Haplotype analysis showed the ACG haplotype of UGT1A1 were associated with an increased hyperbilirubinemia risk (OR 3.122, p = 0.001), whereas the GCG haplotype was related to a reduced risk (OR 0.523, p = 0.018). CONCLUSION: The frequencies of the A allele in rs4148323 and the C allele in rs2417940 are highly associated with the incidence of severe hyperbilirubinemia in Chinese Han neonates. TRIAL REGISTRATION: Trial registration number:ChiCTR1800020424; Date of registration:2018-12-29.

Giving birth after fertility-sparing treatment for primary leiomyosarcoma of the fallopian tube.

Primary leiomyosarcoma of the fallopian tube (PLFT) is an extremely rare gynecological malignancy that has only been described in case reports. Fertility-sparing treatment for PLFT has not been reported previously. A 24-year-old nulligravida woman was diagnosed with stage IC1 PLFT in the right fallopian tube after experiencing right lower quadrant pain for 2 weeks. She underwent laparoscopic right salpingectomy to preserve fertility followed by adjuvant chemotherapy with gemcitabine/docetaxel. She subsequently became pregnant spontaneously, delivering a term baby 27 months after treatment. This appears to be the only report of the use of fertility-preserving treatment for PLFT. The success of the treatment provides valuable information on the preservation of fertility in young women with PLFT.

Multimodal image fusion-assisted endoscopic evacuation of spontaneous intracerebral hemorrhage.

PURPOSE: Although traditional craniotomy (TC) surgery has failed to show benefits for the functional outcome of intracerebral hemorrhage (ICH). However, a minimally invasive hematoma removal plan to avoid white matter fiber damage may be a safer and more feasible surgical approach, which may improve the prognosis of ICH. We conducted a historical cohort study on the use of multimodal image fusion-assisted neuroendoscopic surgery (MINS) for the treatment of ICH, and compared its safety and effectiveness with traditional methods. METHODS: This is a historical cohort study involving 241 patients with cerebral hemorrhage. Divided into MINS group and TC group based on surgical methods. Multimodal images (CT skull, CT angiography, and white matter fiber of MRI diffusion-tensor imaging) were fused into 3 dimensional images for preoperative planning and intraoperative guidance of endoscopic hematoma removal in the MINS group. Clinical features, operative efficiency, perioperative complications, and prognoses between 2 groups were compared. Normally distributed data were analyzed using t-test of 2 independent samples, Non-normally distributed data were compared using the Kruskal-Wallis test. Meanwhile categorical data were analyzed via the Chi-square test or Fisher's exact test. All statistical tests were two-sided, and p < 0.05 was considered statistically significant. RESULTS: A total of 42 patients with ICH were enrolled, who underwent TC surgery or MINS. Patients who underwent MINS had shorter operative time (p < 0.001), less blood loss (p < 0.001), better hematoma evacuation (p = 0.003), and a shorter stay in the intensive care unit (p = 0.002) than patients who underwent TC. Based on clinical characteristics and analysis of perioperative complications, there is no significant difference between the 2 surgical methods. Modified Rankin scale scores at 180 days were better in the MINS than in the TC group (p = 0.014). CONCLUSIONS: Compared with TC for the treatment of ICH, MINS is safer and more efficient in cleaning ICH, which improved the prognosis of the patients. In the future, a larger sample size clinical trial will be needed to evaluate its efficacy.

Janus 2H-MXTe (M = Zr, Hf; X = S, Se) monolayers with outstanding thermoelectric properties and low lattice thermal conductivities.

Two-dimensional (2D) materials have been one of the most popular objects in the research field of thermoelectric (TE) materials and have attracted substantial attention in recent years. Inspired by the synthesized 2H-MoSSe and numerous theoretical studies, we systematically investigated the electronic, thermal, and TE properties of Janus 2H-MXTe (M = Zr and Hf; X = S and Se) monolayers by using first-principles calculations. The phonon dispersion curves and AIMD simulations confirm the thermodynamic stabilities. Moreover, Janus 2H-MXTe were evaluated as indirect band-gap semiconductors with band gaps ranging from 0.56 to 0.90 eV using the HSE06 + SOC method. To evaluate the TE performance, firstly, we calculated the temperature-dependent carrier relaxation time with acoustic phonon scattering τac, impurity scattering τimp, and polarized scattering τpol. Secondly, the calculation of lattice thermal conductivity (κl) shows that these monolayers possess relatively poor κl with values of 3.4-5.4 W mK-1 at 300 K, which is caused by the low phonon lifetime and group velocity. After computing the electronic transport properties, we found that the n-type doped Janus 2H-MXTe monolayers exhibit a high Seebeck coefficient exceeding 200 µV K-1 at 300 K, resulting in a high TE power factor. Eventually, combining the electrical and thermal conductivities, the optimal dimensionless figure of merit (zT) at 300 K (900 K) can be obtained, which is 0.94 (3.63), 0.51 (2.57), 0.64 (2.72), and 0.50 (1.98) for n-type doping of ZrSeTe, HfSeTe, ZeSTe, and HfSTe monolayers. Particularly, the ZrSeTe monolayer shows the best TE performance with the maximal zT value. These results indicate the excellent application potential of Janus 2H-MXTe (M = Zr and Hf; X = S and Se) monolayers in TE materials.

Two-dimensional Janus pentagonal MSeTe (M = Ni, Pd, Pt): promising water-splitting photocatalysts and optoelectronic materials.

Inspired by the interesting and novel properties exhibited by Janus transition metal dichalcogenides (TMDs) and two-dimensional pentagonal structures, we here investigated the structural stability, mechanical, electronic, photocatalytic, and optical properties for a class of two-dimensional (2D) pentagonal Janus TMDs, namely penta-MSeTe (M = Ni, Pd, Pt) monolayers, by using density functional theory (DFT) combined with Hubbard's correction (U). Our results showed that these monolayers exhibit good structural stability, appropriate band structures for photocatalysts, high visible light absorption, and good photocatalytic applicability. The calculated electronic properties reveal that the penta-MSeTe are semiconductors with a bandgap range of 2.06-2.39 eV, and their band edge positions meet the requirements for water-splitting photocatalysts in various environments (pH = 0-13). We used stress engineering to seek higher solar-to-hydrogen (STH) efficiency in acidic (pH = 0), neutral (pH = 7) and alkaline (pH = 13) environments for penta-MSeTe from 0% to +8% biaxial and uniaxial strains. Our results showed that penta-PdSeTe stretched 8% along the y direction and demonstrates an STH efficiency of up to 29.71% when pH = 0, which breaks the theoretical limit of the conventional photocatalytic model. We also calculated the optical properties and found that they exhibit high absorption (13.11%) in the visible light range and possess a diverse range of hyperbolic regions. Hence, it is anticipated that penta-MSeTe materials hold great promise for applications in photocatalytic water splitting and optoelectronic devices.

Hexagonal warping effect in the Janus group-VIA binary monolayers with large Rashba spin splitting and piezoelectricity.

In this paper, the electronic band structure, Rashba effect, hexagonal warping, and piezoelectricity of Janus group-VIA binary monolayers STe2, SeTe2, and Se2Te are investigated based on density functional theory (DFT). Due to the inversion asymmetry and spin-orbit coupling (SOC), the STe2, SeTe2 and Se2Te monolayers exhibit large intrinsic Rashba spin splitting (RSS) at the Γ point with the Rashba parameters 0.19 eV Å, 0.39 eV Å, and 0.34 eV Å, respectively. Interestingly, based on the k·p model via symmetry analysis, the hexagonal warping effect and a nonzero spin projection component Sz arise at a larger constant energy surface due to nonlinear k3 terms. Then, the warping strength λ was obtained by fitting the calculated energy band data. Additionally, in-plane biaxial strain can significantly modulate the band structure and RSS. Furthermore, all these systems exhibit large in-plane and out-of-plane piezoelectricity due to inversion and mirror asymmetry. The calculated piezoelectric coefficients d11 and d31 are about 15-40 pm V-1 and 0.2-0.4 pm V-1, respectively, which are superior to those of most reported Janus monolayers. Because of the large RSS and piezoelectricity, the studied materials have great potential for spintronic and piezoelectric applications.

Ferromagnetic vanadium disulfide VS2 monolayers with high Curie temperature and high spin polarization.

The structural, electronic, and magnetic properties of vanadium disulfide VS2 monolayers were investigated using first-principles calculations and Monte Carlo (MC) simulations. The results of molecular dynamics simulations and phonon dispersion showed that the VS2 monolayer has good dynamic and thermodynamic stabilities. Based on the results of the band structure, we also explore the effect of carrier concentrations on the spin gap, spin polarization and the direction of the easy magnetic axis. Our results demonstrated that doping an appropriate amount of holes can cause the reversal of the easy magnetic axis and maintain nearly 100% spin polarization, which greatly improves the application possibility of the VS2 monolayer as a spintronic device. The contribution of different orbits to the spin-orbit coupling (SOC) effect is given in magnetocrystalline anisotropy energy, which provides a theoretical basis for explaining the origin of magnetic crystal anisotropy. Based on the MC simulations, we also showed the influences of different parameters (carrier concentrations, magnetic field and crystal field) on the magnetothermal properties of the VS2 monolayer. It is found that the increase of hole doping concentrations can promote the increase of the Curie temperature, while the increase of electron doping concentrations will greatly weaken the Curie temperature. Furthermore, according to the influences of different parameters on the Curie temperature and spin polarization, we conclude that a suitably enhanced magnetic field and appropriate hole concentrations will not only make the system maintain high spin polarization, but also make the system exhibit ferromagnetic properties above room temperature.

The NCOA1-CBP-NF-κB transcriptional complex induces inflammation response and triggers endotoxin-induced myocardial dysfunction.

Inflammatory pathways represented by TLR4/NF-κB (Toll-like receptor 4/Nuclear factor-κB) axis signaling are activated in the pathogenesis of endotoxin-induced myocardial dysfunction (EIMD). However, the underlying mechanism by which NF-κB coordinates with other transcriptional coactivators/corepressors to regulate the expression of proinflammatory cytokine genes remains unclear. We established an EIMD-mouse model by intraperitoneal injection of lipopolysaccharides (LPS), and we discovered that NCOA1 (nuclear receptor coactivator 1) assembled with CBP (CREB binding protein) and NF-κB subunits to form a transcriptional complex that specifically bound to promoters of proinflammatory cytokine genes to activate their expression. LPS treatment also inhibited DNMT1 (DNA methyltransferase 1) expression, thereby decreasing DNA methylation of a CpG island located on the promoter of NCOA1 and causing NCOA1 overexpression. Screening small molecules that abolished NCOA1-CBP interaction in a yeast system identified a compound PSSM2126 that effectively blocked the NCOA1-CBP interaction in vitro and in vivo. Administration of PSSM2126 to EIMD mice significantly alleviated the inflammation response and improved cardiac function. Collectively, our results reveal that an NCOA1-dependent transactivation mechanism can regulate proinflammatory cytokine expression, thereby improving our understanding of the activation of NF-κB targets. The promising inhibition of the NCOA1-CBP interaction by PSSM2126 may provide a new therapeutic option for EIMD.

Nitrated hydrochar reduce the Cd accumulation in rice and shift the microbial community in Cd contaminated soil.

Rice grown on Cd-contaminated soil may accumulate Cd in grain, which is extremely harmful to human health. Several managements are developed to reduce the Cd load in rice, while in-situ immobilization by soil amendments has been attractive for its feasibility. Waste-derived hydrochar (HC) has been shown effective at immobilizing Cd in soil. However, potential plant negative effects and huge application amount are crucial to resolving in extensive application of HC. Nitric acid ageing may be an effective method to deal with these problems. In this paper, HC and nitrated hydrochar (NHC) were added to the Cd-contaminated soil at rates of 1% and 2% in a rice-soil column experiment. Results showed that NHC markedly promoted root biomass of rice by 58.70-72.78%, whereas HC had effects of 35.86-47.57%. Notably, NHC at 1% reduced the accumulation of Cd in rice grain, root and straw by 28.04%, 15.08% and 11.07%, respectively. A consistent decrease of 36.30% in soil EXC-Cd concentration was caused by NHC-1%. Following soil microbial community was shifted greatly under HC and NHC applications. The relative abundance of Acidobacteria was decreased by 62.57% in NHC-2% and by 56.89% in HC-1%. Nevertheless, Proteobacteria and Firmicutes were promoted by NHC addition. In contrast to HC, co-occurrence network of dominated bacteria was more complex and centralized generated by NHC. Key bacteria in that metabolic network of NHC such as Anaerolineae and Archangiaceae played key roles in Cd immobilization. These observations verified that NHC was more efficient to decrease Cd accumulation in rice and could alleviate the negative roles to plant by microbial changings in community composition and network. It could provide an enrichment of paddy soil microbial responds to the interaction of NHC with Cd and lay a foundation for the remediation of Cd-contaminated soil by NHC.

[Research progress on Huangqi Guizhi Wuwu Decoction and predictive analysis of quality markers].

Huangqi Guizhi Wuwu Decoction is a classic prescription in traditional Chinese medicine(TCM) and is known for its effects of tonifying Qi, warming the meridians, and promoting blood circulation to alleviate obstruction. It is primarily used to treat conditions characterized by Qi stagnation, Yang deficiency, and obstruction, and it exhibits pharmacological effects such as immune regulation, anti-inflammation, analgesia, protection of the cardiovascular and cerebrovascular systems, itch relief, reduction of frostbite symptoms, antioxidative stress, promotion of cell apoptosis, and kidney protection. In modern clinical practice, it is commonly used to treat acute myocardial infarction, sequelae of cerebral infarction, cervical spondylosis, frozen shoulder, lower limb arteriosclerosis, lower limb vascular disorders, peripheral neuropathy in diabetes, and lupus nephritis. Recent research has focused on the chemical components, pharmacological effects, and clinical applications of Huangqi Guizhi Wuwu Decoction. Based on the "five principles" of quality markers(Q-markers) in TCM, this study predicted and analyzed the Q-markers of Huangqi Guizhi Wuwu Decoction. It suggested that astragaloside Ⅳ, formononetin, kaempferol, quercetin, cinnamic acid, cinnamaldehyde, 6-gingerol, paeoniflorin, albiflorin, and gallic acid could serve as Q-markers for Huangqi Guizhi Wuwu Decoction. The findings of this study can provide references for quality control of Huangqi Guizhi Wuwu Decoction and the development of new Chinese medicinal formulations.

A first-principles study on the electronic, piezoelectric, and optical properties and strain-dependent carrier mobility of Janus TiXY (X ≠ Y, X/Y = Cl, Br, I) monolayers.

Janus transition metal dichalcogenide monolayers (TMDs) have attracted wide attention due to their unique physical and chemical properties since the successful synthesis of the MoSSe monolayer. However, the related studies of Janus monolayers of transition metal halides (TMHs) with similar structures have rarely been reported. In this article, we systematically investigate the electronic properties, piezoelectric properties, optical properties, and carrier mobility of new Janus TiXY (X ≠ Y, X/Y = Cl, Br, I) monolayers using first principles calculations for the first time. These Janus TiXY monolayers are thermally, dynamically, and mechanically stable, and their energy bands near the Fermi level (EF) are almost entirely contributed by the central Ti atom. Besides, the Janus TiXY monolayers exhibit excellent in-plane and out-of-plane piezoelectric effects, especially with an in-plane piezoelectric coefficient of ∼4.58 pm V-1 for the TiBrI monolayer and an out-of-plane piezoelectric coefficient of ∼1.63 pm V-1 for the TiClI monolayer, suggesting their promising applications in piezoelectric sensors and energy storage applications. The absorption spectra of Janus TiXY monolayers are mainly distributed in the visible and infrared regions, implying that they are fantastic candidates for photoelectric and photovoltaic applications. The obtained carrier mobilities revealed that TiXY monolayers are hole-type semiconductors. Under uniaxial compressive strain, the hole mobilities of these monolayers are gradually improved, indicating that TiXY monolayers have potential applications in the field of flexible electronic devices.

An ab initio study of two-dimensional anisotropic monolayers ScXY (X = S and Se; Y = Cl and Br) for photocatalytic water splitting applications with high carrier mobilities.

Recently, metal oxyhalides have been broadly studied due to their hierarchical structures and promising functionalities. Herein, a thorough study of newly modeled monolayers ScXY (X = S and Se; Y = Cl and Br), a class of derivates of ScOBr monolayers, was conducted using first-principles calculations. We theoretically confirm that these ScXY monolayers are mechanically, dynamically, and thermally stable. Young's modulus and Poisson's ratio calculated for all these ScXY monolayers obviously exhibit anisotropic properties. All these monolayers are indirect-gap semiconductors with bandgaps in the range of 2.35-3.18 eV, and their conduction band minimum (CBM) and valence band maximum (VBM) can straddle the reduction and oxidation potential of water very well, respectively. Particularly, ScSeCl and ScSeBr monolayers have the most propitious bandgaps and band alignments to be used as promising photocatalysts, and the predicted carrier mobility is much larger than that of many other two-dimensional materials. Moreover, the predicted anisotropic carrier mobilities and indirect bandgaps will diminish the recombination and facilitate the migration of photo-generated electron and hole pairs. Moreover, biaxial strain (-5% to 5%) effects on the band alignments and bandgaps are discussed. Our findings highlight that ScSeCl and ScSeBr monolayers are envisioned to act as promising photocatalytic and photoelectronic materials with anisotropic ultrahigh carrier mobilities.

Electronic and thermoelectric properties of semiconducting Bi2SSe2 and Bi2S2Se monolayers with high optical absorption.

Bismuth telluride (Bi2Te3) and its derivatives are often focused on as thermoelectric materials around room temperature. In this work, we theoretically predicted two new types of Bi2Te3-based two-dimensional materials Bi2SSe2 and Bi2S2Se using density functional theory (DFT) combined with Boltzmann transport theory. The thermal, dynamic, and mechanical stabilities of Bi2SSe2 and Bi2S2Se monolayers are confirmed using ab initio molecular dynamics (AIMD) simulations, phonon dispersion, and elastic constant calculations. The phonon transport properties, including lattice thermal conductivity, group velocity, Grüneisen parameter, converged scattering rate, and phonon lifetimes contributed by different branches, are systematically investigated. The electronic and thermoelectric properties, including carrier mobility (µ), Seebeck coefficient (S), electrical conductivity (σ), power factors, and figure of merit (zT) along the zigzag and armchair directions as a function of carrier concentration at different temperatures, are also investigated. It is found that the Bi2SSe2 and Bi2S2Se monolayers have moderate indirect band gaps (0.92 eV and 1.08 eV at the PBE level, respectively) and low lattice thermal conductivities (4.35 and 5.37 W m-1 K-1 at 300 K, respectively). The largest zT values of Bi2SSe2 and Bi2S2Se monolayers are 0.50 and 0.28 at 300 K and 1.39 and 0.93 at 700 K for p-doping types, respectively. The Bi2SSe2 and Bi2S2Se monolayers are predicted to show high optical absorption peaks at 8 × 105 cm-1 in the visible and near-UV light region, respectively. Our results indicate that both Bi2SSe2 and Bi2S2Se could be promising candidates in energy conversion, solar cells, and optoelectronic devices.

Multishock to Quasi-Isentropic Compression of Dense Gaseous Deuterium-Helium Mixtures up to 120 GPa: Probing the Sound Velocities Relevant to Planetary Interiors.

Shock reverberation compression experiments on dense gaseous deuterium-helium mixtures are carried out to provide thermodynamic parameters relevant to the conditions in planetary interiors. The multishock pressures are determined up to 120 GPa and reshock temperatures to 7400 K. Furthermore, the unique compression path from shock-adiabatic to quasi-isentropic compressions enables a direct estimation of the high-pressure sound velocities in the unexplored range of 50-120 GPa. The equation of state and sound velocity provide particular dual perspectives to validate the theoretical models. Our experimental data are found to agree with several equation of state models widely used in astrophysics within the probed pressure range. The current data improve the experimental constraints on sound velocities in the Jovian insulating-to-metallic transition layer.

Novel thermoelectric performance of 2D 1T- Se2Te and SeTe2with ultralow lattice thermal conductivity but high carrier mobility.

The design and search for efficient thermoelectric materials that can directly convert waste heat into electricity have been of great interest in recent years since they have practical applications in overcoming the challenges of global warming and the energy crisis. In this work, two new two-dimensional 1T-phase group-VI binary compounds Se2Te and SeTe2with outstanding thermoelectric performances are predicted using first-principles calculations combined with Boltzmann transport theory. The dynamic stability is confirmed based on phonon dispersion. It is found that the spin-orbit coupling effect has a significant impact on the band structure of SeTe2, and induces a transformation from indirect to direct band gap. The electronic and phononic transport properties of the Se2Te and SeTe2monolayer are calculated and discussed. High carrier mobility (up to 3744.321 and 2295.413 cm2V-1S-1for electron and hole, respectively) is exhibited, suggesting great applications in nanoelectronic devices. Furthermore, the maximum thermoelectric figure of meritzTof SeTe2for n-type and p-type is 2.88, 1.99 and 5.94, 3.60 at 300 K and 600 K, respectively, which is larger than that of most reported 2D thermoelectric materials. The surprising thermoelectric properties arise from the ultralow lattice thermal conductivitykl(0.25 and 1.89 W m-1K-1for SeTe2and Se2Te at 300 K), and the origin of ultralow lattice thermal conductivity is revealed. The present results suggest that 1T-phase Se2Te and SeTe2monolayer are promising candidates for thermoelectric applications.