BmNPV p35 regulates apoptosis in Bombyx mori via a novel target of interaction with the BmVDAC2-BmRACK1 complex.

Voltage-dependent anion channel 2 (VDAC2) is an important channel protein that plays a crucial role in the host response to viral infection. The receptor for activated C kinase 1 (RACK1) is also a key host factor involved in viral replication. Our previous research revealed that Bombyx mori VDAC2 (BmVDAC2) and B. mori RACK1 (BmRACK1) may interact with Bombyx mori nucleopolyhedrovirus (BmNPV), though the specific molecular mechanism remains unclear. In this study, the interaction between BmVDAC2 and BmRACK1 in the mitochondria was determined by various methods. We found that BmNPV p35 interacts directly with BmVDAC2 rather than BmRACK1. BmNPV infection significantly reduced the expression of BmVDAC2, and activated the mitochondrial apoptosis pathway. Overexpression of BmVDAC2 in BmN cells inhibited BmNPV-induced cytochrome c (cyto c) release, decrease in mitochondrial membrane potential as well as apoptosis. Additionally, the inhibition of cyto c release by BmVDAC2 requires the involvement of BmRACK1 and protein kinase C. Interestingly, overexpression of p35 inhibited cyto c release during mitochondrial apoptosis in a RACK1 and VDAC2-dependent manner. Even the mutant p35, which loses Caspase inhibitory activity, could still bind to VDAC2 and inhibit cyto c release. In summary, our results indicated that BmNPV p35 interacts with the VDAC2-RACK1 complex to regulate apoptosis by inhibiting cyto c release. These findings confirm the interaction between BmVDAC2 and BmRACK1, the interaction between p35 and the VDAC2-RACK1 complex, and a novel target that BmNPV p35 regulates apoptosis in Bombyx mori via interaction with the BmVDAC2-BmRACK1 complex. The result provide an initial exploration of the function of this interaction in the BmNPV-induced mitochondrial apoptosis pathway.

Computational modeling of Chlamydomonas reinhardtii cellular radiation properties with synergistic consideration of complex structures and compositions.

The radiation characteristics of microalgae are of great significance for the design of photobioreactors and ocean optical remote sensing. Yet the complex structure of microalgae makes it difficult to theoretically predict its radiation characteristics based on traditional Mie theory. In this work, taking Chlamydomonas reinhardtii as an example, a multi-component cell model with a complex structure is proposed, which considers the organelles and shape of microalgae, and the volume change during the production of Chlamydomonas reinhardtii lipids. The theoretical calculation is carried out using the discrete dipole approximation method, and an improved transmission method is used for experimental measurement. The experimental data are compared and analyzed with the multi-component complex structure model, the homogeneous sphere model and the coated sphere model. The results show that the calculation accuracy of the multi-component complex structure model is higher, the error of the scattering cross-section is reduced by more than 8.6% compared with the homogeneous sphere model and coated sphere model, and the absorption cross-section and the scattering phase function are in good agreement with the experimental results. With the increase of lipids, the absorption cross-section and the scattering phase function vary slightly. However, the scattering cross-section has an observed change with increasing wavelength. In addition, the theoretical calculation error can be reduced when the influence of the culture medium is taken into account.

Efficient Atomically Dispersed Co/N-C Catalysts for Formic Acid Dehydrogenation and Transfer Hydrodeoxygenation of Vanillin.

Atomically dispersed catalysts have gained considerable attention due to their unique properties and high efficiency in various catalytic reactions. Herein, a series of Co/N-doped carbon (N-C) catalysts was prepared using a metal-lignin coordination strategy and employed in formic acid dehydrogenation (FAD) and hydrodeoxygenation (HDO) of vanillin. The atomically dispersed Co/N-C catalysts showed outstanding activity, acid resistance, and long-term stability in FAD. The improved activity and stability may be attributed to the high dispersion of Co species, increased surface area, and strong Co-N interactions. XPS and XAS characterization revealed the formation of Co-N3 centers, which are assumed to be the active sites. In addition, DFT calculations demonstrated that the adsorption of formic acid on single-atom Co was stronger than that on Co13 clusters, which may explain the high catalytic activity. The Co/N-C catalyst also showed promising performance in the transfer HDO of vanillin with formic acid, without any external additional molecular H2.

Effects of temperature and charged vacancies on electronic and optical properties of ß-Ga2O3 after radiation damage.

ß-Ga2O3 as an ultra-wide bandgap material is widely used in space missions and nuclear reactor environments. It is well established that the physical properties of ß-Ga2O3 would be affected by radiation damage and temperature in such application scenarios. Defects are inevitably created in ß-Ga2O3 upon irradiation and their dynamic evolution is positively correlated with the thermal motion of atoms as temperature increases. This work utilizes first-principles calculations to investigate how temperature influences the electronic and optical properties of ß-Ga2O3 after radiation damage. It finds that the effect of p-type defects caused by Ga vacancies on optical absorption diminishes as temperature increases. The high temperature amplifies the effect of oxygen vacancies to ß-Ga2O3, however, making n-type defects more pronounced and accompanied by an increase in the absorption peak in the visible band. The self-compensation effect varies when ß-Ga2O3 contains both Ga vacancies and O vacancies at different temperatures. Moreover, in the case of Ga3- (O2+) vacancies, the main characters of p(n)-type defects caused by uncharged Ga0 (O0) vacancies disappear. This work aims to understand the evolution of physical properties of ß-Ga2O3 under irradiation especially at high temperatures, and help analyze the damage mechanism in ß-Ga2O3-based devices.

Copper Site Motion Promotes Catalytic NOx Reduction under Zeolite Confinement.

Ammonia-mediated selective catalytic reduction (NH3-SCR) is currently the key approach to abate nitrogen oxides (NOx) emitted from heavy-duty lean-burn vehicles. The state-of-art NH3-SCR catalysts, namely, copper ion-exchanged chabazite (Cu-CHA) zeolites, perform rather poorly at low temperatures (below 200 °C) and are thus incapable of eliminating effectively NOx emissions under cold-start conditions. Here, we demonstrate a significant promotion of low-temperature NOx reduction by reinforcing the dynamic motion of zeolite-confined Cu sites during NH3-SCR. Combining complex impedance-based in situ spectroscopy (IS) and extended density-functional tight-binding molecular dynamics simulation, we revealed an environment- and temperature-dependent nature of the dynamic Cu motion within the zeolite lattice. Further coupling in situ IS with infrared spectroscopy allows us to unravel the critical role of monovalent Cu in the overall Cu mobility at a molecular level. Based on these mechanistic understandings, we elicit a boost of NOx reduction below 200 °C by reinforcing the dynamic Cu motion in various Cu-zeolites (Cu-CHA, Cu-ZSM-5, Cu-Beta, etc.) via facile postsynthesis treatments, either in a reductive mixture at low temperatures (below 250 °C) or in a nonoxidative atmosphere at high temperatures (above 450 °C).

Thermal transport across TiO2-H2O interface involving water dissociation: Ab initio-assisted deep potential molecular dynamics.

Water dissociation on TiO2 surfaces has been known for decades and holds great potential in various applications, many of which require a proper understanding of thermal transport across the TiO2-H2O interface. Molecular dynamics (MD) simulations play an important role in characterizing complex systems' interfacial thermal transport properties. Nevertheless, due to the imprecision of empirical force field potentials, the interfacial thermal transport mechanism involving water dissociation remains to be determined. To cope with this, a deep potential (DP) model is formulated through the utilization of ab initio datasets. This model successfully simulates interfacial thermal transport accompanied by water dissociation on the TiO2 surfaces. The trained DP achieves a total energy accuracy of ∼238.8 meV and a force accuracy of ∼197.05 meV/Å. The DPMD simulations show that water dissociation induces the formation of hydrogen bonding networks and molecular bridges. Structural modifications further affect interfacial thermal transport. The interfacial thermal conductance estimated by DP is ∼8.54 × 109 W/m2 K, smaller than ∼13.17 × 109 W/m2 K by empirical potentials. The vibrational density of states (VDOS) quantifies the differences between the DP model and empirical potentials. Notably, the VDOS disparity between the adsorbed hydrogen atoms and normal hydrogen atoms demonstrates the influence of water dissociation on heat transfer processes. This work aims to understand the effect of water dissociation on thermal transport at the TiO2-H2O interface. The findings will provide valuable guidance for the thermal management of photocatalytic devices.

Revealing the Formation and Reactivity of Cage-Confined Cu Pairs in Catalytic NOx Reduction over Cu-SSZ-13 Zeolites by In Situ UV-Vis Spectroscopy and Time-Dependent DFT Calculation.

The low-temperature mechanism of chabazite-type small-pore Cu-SSZ-13 zeolite, a state-of-the-art catalyst for ammonia-assisted selective reduction (NH3-SCR) of toxic NOx pollutants from heavy-duty vehicles, remains a debate and needs to be clarified for further improvement of NH3-SCR performance. In this study, we established experimental protocols to follow the dynamic redox cycling (i.e., CuII ↔ CuI) of Cu sites in Cu-SSZ-13 during low-temperature NH3-SCR catalysis by in situ ultraviolet-visible spectroscopy and in situ infrared spectroscopy. Further integrating the in situ spectroscopic observations with time-dependent density functional theory calculations allows us to identify two cage-confined transient states, namely, the O2-bridged Cu dimers (i.e., µ-η2:η2-peroxodiamino dicopper) and the proximately paired, chemically nonbonded CuI(NH3)2 sites, and to confirm the CuI(NH3)2 pair as a precursor to the O2-bridged Cu dimer. Comparative transient experiments reveal a particularly high reactivity of the CuI(NH3)2 pairs for NO-to-N2 reduction at low temperatures. Our study demonstrates direct experimental evidence for the transient formation and high reactivity of proximately paired CuI sites under zeolite confinement and provides new insights into the monomeric-to-dimeric Cu transformation for completing the Cu redox cycle in low-temperature NH3-SCR catalysis over Cu-SSZ-13.

Prediction of radiative properties of spherical microalgae considering internal heterogeneity and optical constants of various components.

Most of the current predictions of the radiative properties of microalgae use the homogeneous sphere approximation based on the Mie scattering theory, and the refractive indices of the model were regarded as fixed values. Using the recently measured optical constants of various microalgae components, we propose a spherical heterogeneous model for spherical microalgae. The optical constants of the heterogeneous model were characterized by the measured optical constants of microalgae components for the first time. The radiative properties of the heterogeneous sphere were calculated using the T-matrix method and were well verified by measurements. It shows that the internal microstructure has a more significant effect on scattering cross-section and scattering phase function than absorption cross-section. Compared with the traditional homogeneous models selected with fixed values as refractive index, the calculation accuracy of scattering cross-section of the heterogeneous model improved by 15%-150%. The scattering phase function of the heterogeneous sphere approximation agreed better with measurements than the homogeneous models due to the more detailed description of the internal microstructure. It can be concluded that considering the internal microstructure of microalgae and characterizing the microstructure of the model by the optical constants of the microalgae components helps to reduce the error caused by the simplification of the actual cell.

First-principles study of thermal transport properties in ferroelectric HfO2 and related fluorite-structure ferroelectrics.

The discovery of ferroelectricity in the fluorite-structure HfO2 has attracted much interest in various applications including electro-optic devices and nonvolatile memories. Doping and alloying not only induce ferroelectricity in HfO2, but also significantly impact the thermal conduction which plays an essential role in the heat dissipation and thermal stability of ferroelectric devices. To understand and regulate the heat transfer in ferroelectric HfO2, it is crucial to investigate the thermal conduction properties of related fluorite-structure ferroelectrics so as to establish the structure-property relationship. In this work, using first-principles calculations, we investigate the thermal transport in twelve fluorite-structure ferroelectrics. We find an overall satisfactory agreement between the calculated thermal conductivities and those predicted by the simple theory of Slack. Among the family of fluorite-structure ferroelectrics, the transition-metal oxides HfO2 and ZrO2 have the highest thermal conductivities due to the strong interatomic bonding. We demonstrate that the spontaneous polarization, a feature specific to ferroelectrics, is positively correlated with the thermal conductivity, namely, the larger the spontaneous polarization, the larger the thermal conductivity. This is of chemical origin, namely, both the spontaneous polarization and the thermal conductivity are positively correlated to the "ionicity" of the ferroelectrics. We further find that the thermal conductivity is several times lower in the ferroelectric solid solution Hf1-xZrxO2 than in its pure counterparts, especially in the thin films where the finite size effect further suppresses thermal conduction. Our findings suggest the spontaneous polarization as a specific criterion for identifying ferroelectrics with desired thermal conductivities, which may promote the design and application of ferroelectrics.

Temperature-dependent UV-Vis dielectric functions of BaTiO3 across ferroelectric-paraelectric phase transition.

Ferroelectric BaTiO3 with an electric-field-switchable spontaneous polarization has attracted wide attention in photovoltaic applications due to its efficient charge separation for photoexcitation. The evolution of its optical properties with rising temperature especially across the ferroelectric-paraelectric phase transition is critical to peer into the fundamental photoexcitation process. Herein, by combining spectroscopic ellipsometry measurements with first-principles calculations, we obtain the UV-Vis dielectric functions of perovskite BaTiO3 at temperatures varying from 300 to 873 K and provide the atomistic insights into the temperature-driven ferroelectric-paraelectric (tetragonal-cubic) structural evolution. The main adsorption peak in dielectric function of BaTiO3 is reduced by 20.6% in magnitude and redshifted as temperature increases. The Urbach tail shows an unconventional temperature-dependent behavior due to the microcrystalline disorder across the ferroelectric-paraelectric phase transition and the decreased surface roughness at around 405 K. From ab initio molecular dynamics simulations, the redshifted dielectric function of ferroelectric BaTiO3 coincidences with the reduction of the spontaneous polarization at elevated temperature. Moreover, a positive (negative) external electric field is applied which can modulate the dielectric function of ferroelectric BaTiO3 blueshift (redshift) with a larger (smaller) spontaneous polarization since it drives the ferroelectric further away from (closer to) the paraelectric structure. This work sheds light on the temperature-dependent optical properties of BaTiO3 and provides data support for advancing its ferroelectric photovoltaic applications.

Nontrivial role of polar optical phonons in limiting electron mobility of two-dimensional Ga2O3 from first-principles.

The exfoliated two-dimensional (2D) Ga2O3 opens new avenues to fine-tune the carrier and thermal transport properties for improving the electro-thermal performance of gallium oxide-based power electronics with their enhanced surface-to-volume ratios and quantum confinement. Yet, the carrier transport in 2D Ga2O3 has not been fully explored, especially considering their large Fröhlich coupling constants. Herein, we mainly investigate the electron mobility of monolayer (ML) and bilayer (BL) Ga2O3 from first-principles by adding polar optical phonon (POP) scattering. The results show that POP scattering is the dominant factor limiting the electron mobility for 2D Ga2O3, accompanied by a large 'ion-clamped' dielectric constant Δε. The value of Δε is 3.77 and 4.60 for ML and BL Ga2O3, respectively, indicating a large change in polarization in the external field. The electron mobility of 2D Ga2O3 enhances with increasing thickness despite the enhanced electron-phonon coupling strength and Fröhlich coupling constant. The predicted electron mobility for BL and ML Ga2O3 at a carrier concentration of 1.0 × 1012 cm-2 is 125.77 cm2 V-1 s-1 and 68.30 cm2 V-1 s-1 at room temperature, respectively. This work aims to unravel the scattering mechanisms beneath engineering electron mobility of 2D Ga2O3 for promising applications in high-power devices.

Interfacial Reaction and Electromigration Failure of Cu Pillar/Ni/Sn-Ag/Cu Microbumps under Bidirectional Current Stressing.

The electromigration behavior of microbumps is inevitably altered under bidirectional currents. Herein, based on a designed test system, the effect of current direction and time proportion of forward current is investigated on Cu Pillar/Ni/Sn-1.8 Ag/Cu microbumps. Under thermo-electric stressing, microbumps are found to be susceptible to complete alloying to Cu6Sn5 and Cu3Sn. As a Ni layer prevents the contact of the Cu pillar with the solder, Sn atoms mainly react with the Cu pad, and the growth of Cu3Sn is concentrated on the Cu pad sides. With direct current densities of 3.5 × 104 A/cm2 at 125 °C, the dissolution of a Ni layer on the cathode leads to a direct contact reaction between the Cu pillar and the solder, and the consumption of the Cu pillar and the Cu pad shows an obvious polarity difference. However, with a bidirectional current, there is a canceling effect of an atomic electromigration flux. With current densities of 2.5 × 104 A/cm2 at 125 °C, as the time proportion of the forward current approaches 50%, a polarity structural evolution will be hard to detect, and the influence of the chemical flux on Cu-Sn compounds will be more obvious. The mechanical properties of Cu/Sn3.0Ag0.5Cu/Cu are analyzed at 125 °C with direct and bidirectional currents of 1.0 × 104 A/cm2. Compared with high-temperature stressing, the coupled direct currents significantly reduced the mechanical strength of the interconnects, and the Cu-Sn compound layers on the cathode became the vulnerable spot. While under bidirectional currents, as the canceling effect of the electromigration flux intensifies, the interconnect shear strength gradually increases, and the fracture location is no longer concentrated on the cathode sides.

Thermal transport across copper-water interfaces according to deep potential molecular dynamics.

Nanoscale thermal transport at solid-liquid interfaces plays an essential role in many engineering fields. This work performs deep potential molecular dynamics (DPMD) simulations to investigate thermal transport across copper-water interfaces. Unlike traditional classical molecular dynamics (CMD) simulations, we independently train a deep learning potential (DLP) based on density functional theory (DFT) calculations and demonstrated its high computational efficiency and accuracy. The trained DLP predicts radial distribution functions (RDFs), vibrational densities of states (VDOS), density curves, and thermal conductivity of water confined in the nanochannel at a DFT accuracy. The thermal conductivity decreases slightly with an increase in the channel height, while the influence of the cross-sectional area is negligible. Moreover, the predicted interfacial thermal conductance (ITC) across the copper-water interface by DPMD is 2.505 × 108 W m-2 K-1, the same order of magnitude as the CMD and experimental results but with a high computational accuracy. This work seeks to simulate the thermal transport properties of solid-liquid interfaces with DFT accuracy at large-system and long-time scales.

RNA methyltransferase BmMettl3 and BmMettl14 in silkworm (Bombyx mori) and the regulation of silkworm embryonic development.

N6-methyladenosine (m6A) is a ubiquitous reversible epigenetic RNA modification that plays an important role in regulating many biological processes, especially embryonic development. However, regulation of m6A methylation during silkworm embryonic development and diapause remains to be investigated. In this study, we analyzed the phylogeny of subunits of methyltransferases BmMettl3 and BmMettl14, and detected the expression patterns of BmMettl3 and BmMettl14 in different tissues and at different developmental stages in silkworm. To investigate the function of m6A on the development of silkworm embryo, we analyzed the m6A/A ratio in diapause and diapause termination eggs. The results showed that BmMettl3 and BmMettl14 were highly expressed in gonads and eggs. Moreover, the expression of BmMettl3 and BmMettl14 and the m6A/A ratio were significantly increased in diapause termination eggs compared with diapause eggs in the early stage of silkworm embryonic development. Furthermore, in BmN cell cycle experiments, the percentage of cells in the S phase increased when lacking BmMettl3 or BmMettl14. This work contributes to understanding the role of m6A methylation during insect embryogenesis and gametogenesis. It also provides a research orientation to further analyze the role of m6A methylation in diapause initiation and termination during insect embryonic development.

Reactive oxygen species-mediated phosphorylation of JNK is involved in the regulation of BmFerHCH on Bombyx mori nucleopolyhedrovirus proliferation.

c-Jun N-terminal kinase (JNK) phosphorylation is widely observed during virus infection, modulating various aspects of the virus-host interaction. In our previous research, we have proved that B. mori ferritin heavy-chain homolog (BmFerHCH), an inhibitor of reactive oxygen species (ROS), facilitates B. mori nucleopolyhedrovirus (BmNPV) proliferation. However, one question remains: Which downstream signaling pathways does BmFerHCH regulate by inhibiting ROS? Here, we first determined that silencing BmFerHCH inhibits BmNPV proliferation, and this inhibition depends on ROS. Then, we substantiated that BmNPV infection activates the JNK signaling pathway. Interestingly, the JNK phosphorylation during BmNPV infection is activated by ROS. Further, we found that the enhanced nuclear translocation of phospho-JNK induced by BmNPV infection was dramatically reduced by pretreatment with the antioxidant N-acetylcysteine (NAC), whereas there was more detectable phospho-JNK in the cytoplasm. Next, we investigated how changes in BmFerHCH expression affect JNK phosphorylation. BmFerHCH overexpression suppressed the phosphorylation of JNK and nuclear translocation of phospho-JNK during BmNPV infection, whereas BmFerHCH knockdown facilitated phosphorylation of JNK and nuclear translocation of phospho-JNK. By measuring the viral load, we found the inhibitory effect of BmFerHCH knockdown on BmNPV infection depends on phosphorylated JNK. In addition, the JNK signaling pathway was involved in BmNPV-triggered apoptosis. Hence, we hypothesize that ROS-mediated JNK phosphorylation is involved in the regulation of BmFerHCH on BmNPV proliferation. These results elucidate the molecular mechanisms and signaling pathways of BmFerHCH-mediated response to BmNPV infection.

Manipulation of Rashba splitting and thermoelectric performance of MTe (M = Ge, Sn, Pb) via Te off-centering distortion.

The Rashba effect is an essential phenomenon in asymmetrical ferroelectric materials with local dipole fields. Rashba spin splitting due to spin-orbit coupling in the asymmetrical 2D ferroelectricity MTe (M = Ge, Sn, Pb) has provided a promising arena for achieving an ultra-high power factor to improve their thermoelectric performance. Herein, we show that the hidden Rashba effect may exist in centrosymmetric rock-salt MTe because of the emerging macroscopic electric dipoles caused by the local Te off-centering distortion. Using first-principles calculations, we prove that Te off-centering causes a change in the atomic reciprocal displacement and induces a ferroelectric Rashba effect in rock-salt MTe. Further analyses of the energy evaluation, lattice vibration and chemical orbital confirm that the atomic off-centering behavior manipulates Rashba spin splitting and stereochemical irregularities of the s2 lone electron pair of the cation, leading to the formation of strong anharmonic bonds in the original high-symmetry crystalline solids. The changes of the phonon dispersion and electronic structure also affect the electron-phonon scattering and scattering mechanism of MTe, which then manipulates the electrical transport properties. This work unravels the underlying physics on how the local Te off-centering distortion manipulates Rashba spin splitting and improves the thermoelectric performance of MTe.

Prediction and Inverse Design of Structural Colors of Nanoparticle Systems via Deep Neural Network.

Noniridescent and nonfading structural colors generated from metallic and dielectric nanoparticles with extraordinary optical properties hold great promise in applications such as image display, color printing, and information security. Yet, due to the strong wavelength dependence of optical constants and the radiation pattern, it is difficult and time-consuming to design nanoparticles with the desired hue, saturation, and brightness. Herein, we combined the Monte Carlo and Mie scattering simulations and a bidirectional neural network (BNN) to improve the design of gold nanoparticles' structural colors. The optical simulations provided a dataset including color properties and geometric parameters of gold nanoparticle systems, while the BNN was proposed to accurately predict the structural colors of gold nanoparticle systems and inversely design the geometric parameters for the desired colors. Taking the human chromatic discrimination ability as a criterion, our proposed approach achieved a high accuracy of 99.83% on the predicted colors and 98.5% on the designed geometric parameters. This work provides a general method to accurately and efficiently design the structural colors of nanoparticle systems, which can be exploited in a variety of applications and contribute to the development of advanced optical materials.

Optical properties of biochemical compositions of microalgae within the spectral range from 300 to 1700 nm.

The optical properties of biochemical compositions of microalgae are vital for the improvement of biosensor design, photobioreactor design, biofuel, and biophotonics techniques. A combination method using both the double optical pathlength transmission method (DOPTM) and the ellipsometry method (EM) is called DOPTM-EM, and it is used to acquire the optical constants of protein, lipid, and carbohydrate of Haematococcus pluvialis, Nannochloropsis sp., and Spirulina in both a solid state and a solution state within the visible and near-infrared spectral range. For different types of microalgae, the refractive indices of protein and carbohydrate in the solid state are similar to each other, but show an observed difference from lipid in the solid state. The refractive indices of protein and carbohydrate in the solution state presents a visible distinction in the researched spectral range. The absorption indices of protein, lipid, and carbohydrate in the solid state for these three types of microalgae are close to each other in the spectral range of 300-500 nm. However, an observed difference is shown in the spectral range of 500-1700 nm. For ease of application, the refractive index of biochemical composition of microalgae was fitted based on the Sellmeier equation. We believe this work can provide a reference to obtain the optical properties of biomaterial with high accuracy.

Engineering the electronic band structure and thermoelectric performance of GeTe via lattice structure manipulation from first-principles.

GeTe has become a high-performance thermoelectric material with a figure of merit (ZT) over two through alloying and band engineering strategies. Yet, the question on how to effectively engineer the electronic band structure of GeTe toward achieving a better thermoelectric performance still cannot be clearly answered, and its underlying physics has not been well understood. Here, we manipulate the lattice structure of GeTe via modifying the lattice parameters, interaxial angles and reciprocal displacements, and investigate their influence on the electronic band structure and thermoelectric properties using first-principles calculations. The calculation results show that the reciprocal displacement directly manipulates the energy level of the L-band and the Z-band, resulting in an indirect-direct transition of the band gap and a strong Rashba effect. Modifications of lattice parameters and interaxial angles can affect band gaps, band convergence and density of states, which are crucial to determining thermoelectric performance. This work performs a systematic study on how the lattice structure manipulation influences the electronic band structure and thermoelectric properties of GeTe, and can provide a clear route to further enhance its ZT.

Ellipsometric and first-principles study on temperature-dependent UV-Vis dielectric functions of GaN.

The third-generation wide bandgap semiconductor GaN currently occupies a hot spot in the fields of high-power electronics and optoelectronics. Fully exploring its optical and optoelectronic characteristics is of great significance. Here, we provide a systematic study on the temperature-dependent dielectric functions of GaN grown by metal-organic chemical vapor deposition in the spectral range of 0.73-5.90 eV via spectroscopic ellipsometry experiments and first-principles calculations. Ellipsometric measurements identify two typical absorption peaks that originate from the excitonic and phonon-assisted indirect absorption process, respectively. To explore the underlying physics, we perform first-principles calculations using the independent-particle approximation, model Bethe-Salpeter equation (mBSE), and phonon-assisted indirect absorption process (Inabs). In comparison with ellipsometric measurements, the mBSE calculation determines the absorption peak contributed by the many-body excitonic effect, while the Inabs calculation successfully predicts the second absorption peak. When heating the crystal, it observes the redshift and weakening of absorption peaks, intrinsically due to the nontrivial electron-phonon interaction as lattice vibration strengthens. While doping GaN with Fe or Si elements, the introduced free carriers modify the electronic interband transition. As the temperature increases, more free carriers are excited, and the temperature influence on the absorption peak is more significant than that of the undoped one. This work fully explores the physical origins of the temperature and doping effect on UV-Vis dielectric functions of GaN, aiming to promote its application in the fields of high-power electronic devices.