Monolayer 1T-Ag6S2 with Excellent Thermoelectric Properties.

We obtained a new material called monolayer 1T-Ag6S2 by replacing metal atoms in 1T phase transition-metal dichalcogenide sulfides (TMDs) with octahedral Ag6 clusters. Subsequently, the thermoelectric transport properties of monolayer 1T-Ag6S2 were systematically investigated using first-principles calculations and the generalized gradient approximation (GGA-PBE) exchange correlation functional. The findings demonstrate that monolayer 1T-Ag6S2 displays characteristics of a wide-bandgap semiconductor, with a bandgap of 2.48 eV. Notably, the incorporation of Ag6 clusters disrupts the structural symmetry, effectively enhancing the electronic structure and phonon properties of the material. Due to the flat valence band near the Fermi level, the extended relaxation time of the hole results in a greater effective mass compared to the electron, leading to a significant increase in the Seebeck coefficient. Under optimal doping conditions, the power factor of monolayer 1T-Ag6S2 can achieve 14.9 mW/mK2 at 500 K. The intricate crystal structure induces phonon path bending, reduces the overall frequency of phonon vibrations (<10 THz), and causes hybridization of low-frequency optical and acoustic branches, resulting in remarkably low lattice thermal conductivity (0.20 and 0.17 W/mK along the x and y axes at 500 K, respectively). The monolayer 1T-Ag6S2 demonstrates a remarkably high figure of merit ZT of 3.14 (3.15) on the x (y) axis at 500 K, significantly higher than those of conventional TMD materials. Such excellent thermoelectric properties suggest that monolayer 1T-Ag6S2 is a promising thermoelectric (TE) material. Our work reveals the deep mechanism of cluster substitution to optimize the thermoelectric properties of materials and provides a useful reference for subsequent research.

Layer-dependent excellent thermoelectric materials: from monolayer to trilayer tellurium based on DFT calculation.

Monoelemental two-dimensional (2D) materials, which are superior to binary and ternary 2D materials, currently attract remarkable interest due to their fascinating properties. Though the thermal and thermoelectric (TE) transport properties of tellurium have been studied in recent years, there is little research about the thermal and TE properties of multilayer tellurium with interlayer interaction force. Herein, the layer modulation of the phonon transport and TE performance of monolayer, bilayer, and trilayer tellurium is investigated by first-principles calcuations. First, it was found that thermal conductivity as a function of layer numbers possesses a robust, unusually non-monotonic behavior. Moreover, the anisotropy of the thermal transport properties of tellurium is weakened with the increase in the number of layers. By phonon-level systematic analysis, we found that the variation of phonon transport under the layer of increment was determined by increasing the phonon velocity in specific phonon modes. Then, the TE transport properties showed that the maximum figure of merit (ZT) reaches 6.3 (p-type) along the armchair direction at 700 K for the monolayer and 6.6 (p-type) along the zigzag direction at 700 K for the bilayer, suggesting that the TE properties of the monolayer are highly anisotropic. This study reveals that monolayer and bilayer tellurium have tremendous opportunities as candidates in TE applications. Moreover, further increasing the layer number to 3 hinders the improvement of TE performance for 2D tellurium.

Strain Tunable Thermoelectric Material: Janus ZrSSe Monolayer.

Thermoelectric (TE) performance of the Janus ZrSSe monolayer under biaxial strain is systematically explored by the first-principles approach and Boltzmann transport theory. Our results show that the Janus ZrSSe monolayer has excellent chemical, dynamical, thermal, and mechanical stabilities, which provide a reliable platform for strain tuning. The electronic structure and TE transport parameters of the Janus ZrSSe monolayer can be obviously tuned by biaxial strain. Under 2% tensile strain, the optimal power factor PF of the n-type-doped Janus ZrSSe monolayer reaches 46.36 m W m-1 K-2 at 300 K. This value is higher than that of the most classical TE materials. Under 6% tensile strain, the maximum ZT values for the p-type- and n-type-doped Janus ZrSSe monolayers are 4.41 and 4.88, respectively, which are about 3.83 and 1.49 times the results of no strain, respectively. Such high TE performance can be attributed to high band degeneracy and short phonon relaxation time under strain, causing simultaneous increase of the Seebeck coefficient and suppression of the phonon thermal transport. Present work demonstrates that the Janus ZrSSe monolayer is a promising candidate as a strain-tunable TE material and stimulates further experimental synthesis.

Boosting thermoelectric performance of HfSe2 monolayer by selectivity chemical adsorption.

In this work, a strategy to boosting thermoelectric (TE) performance of 2D materials is explored. We find that, appropriate chemical adsorption of atoms can effectively increase the TE performance of HfSe2 monolayer. Our results show that the adsorption of Ni atom on HfSe2 monolayer (Ni-HfSe2) can improve the optimal power factor PF and ZT at 300 K, increased by more than ∼67% and ∼340%, respectively. The PF and ZT of Ni-HfSe2 at 300 K can reach 85.06 mW m-1 K-2 and 3.09, respectively. The detailed study reveal that the adsorption of Ni atom can induce additional conductional channels of electrons, enhance the coupling of acoustic-optical phonons and the phonon anharmonicity, resulting in an obvious increment of electrical conductivity (increased by more than ∼89%) in n-type doped system and an ultralow phonon thermal conductivity (1.17 W/mK at 300 K). The high electrical conductivity and ultralow phonon thermal conductivity results in the significant increments of PF and ZT. Our study also shows that, Ni-HfSe2 is a thermal, dynamic and mechanical stable structure, which can be employed in TE application. Our research indicates that selectivity chemical adsorption is a promising way to increase TE performance of 2D materials.

Signatures of enhanced out-of-plane polarization in asymmetric BaTiO3 superlattices integrated on silicon.

In order to bring the diverse functionalities of transition metal oxides into modern electronics, it is imperative to integrate oxide films with controllable properties onto the silicon platform. Here, we present asymmetric LaMnO3/BaTiO3/SrTiO3 superlattices fabricated on silicon with layer thickness control at the unit-cell level. By harnessing the coherent strain between the constituent layers, we overcome the biaxial thermal tension from silicon and stabilize c-axis oriented BaTiO3 layers with substantially enhanced tetragonality, as revealed by atomically resolved scanning transmission electron microscopy. Optical second harmonic generation measurements signify a predominant out-of-plane polarized state with strongly enhanced net polarization in the tricolor superlattices, as compared to the BaTiO3 single film and conventional BaTiO3/SrTiO3 superlattice grown on silicon. Meanwhile, this coherent strain in turn suppresses the magnetism of LaMnO3 as the thickness of BaTiO3 increases. Our study raises the prospect of designing artificial oxide superlattices on silicon with tailored functionalities.

Strong UV laser absorption source near 355 nm in fused silica and its origination.

As a high-performance optical material, fused silica is widely applied in high-power laser and photoelectric systems. However, laser induced damage (LID) of fused silica severely limits the output power and performance of these systems. Due to the values in strong field physics and improving the load capacity and performance of high power systems at UV laser, LID at 355 nm of fused silica has attracted much attention. It has been found that, even be treated by advanced processing technologies, the actual damage threshold of fused silica at 355 nm is far below the intrinsic threshold. It means that there is an absorption source near 355 nm in fused silica. However, to date, the absorption source is still unknown. In this paper, a absorption source near 355 nm is found by first-principles calculations. We find that the absorption source near 355 nm is neutral oxygen-vacancy defect (NOV, ≡Si-Si≡) and this defect originates from the oxygen deficiency of fused silica. Our results indicate that NOV defect can be taken as a damage precursor for 355 nm UV laser, and this precursor can be obviously reduced by increasing the ratio of oxygen to silicon. Present work is valuable for exploring damage mechanisms and methods to improve the damage threshold of fused silica at UV laser.

Enhanced Cycling and Rate Capability by Epitaxially Matched Conductive Cubic TiO Coating on LiCoO2 Cathode Films.

Layered lithium transition-metal oxides, such as LiCoO2 and its doped and lithium-rich analogues, have become the most attractive cathode material for current lithium-ion batteries due to their excellent power and energy densities. However, parasitic reactions at the cathode-electrolyte interface, such as metal-ion dissolution and electrolyte degradation, instigate major safety and performance issues. Although metal oxide coatings can enhance the chemical and structural stability, their insulating nature and lattice mismatch with the adjacent cathode material can act as a physical barrier for ion transport, which increases the charge-transfer resistance across the interface and impedes cell performance at high rates. Here, epitaxial engineering is applied to stabilize a cubic (100)-oriented TiO layer on top of single (104)-oriented LiCoO2 thin films to study the effect of a conductive coating on the electrochemical performance. Lattice matching between the (104) LiCoO2 surface facets and the (100) TiO plane enables the formation of the titanium mono-oxide phase, which dramatically enhances the cycling stability as well as the rate capability of LiCoO2. This cubic TiO coating enhances the preservation of the phase and structural stability across the (104) LiCoO2 surface. The results suggest a more stable Co3+ oxidation state, which not only limits the cobalt-ion dissolution into the electrolyte but also suppresses the catalytic degradation of the liquid electrolyte. Furthermore, the high c-rate performance combined with high Columbic efficiency indicates that interstitial sites in the cubic TiO lattice offer facile pathways for fast lithium-ion transport.

The relationship between patient obesity and nursing workload: An integrative review.

AIMS AND OBJECTIVES: To explore the relationship between patient obesity and nursing workload, and discuss the nursing activities most affected by patient obesity. BACKGROUND: The increasing number of patients with obesity, and the severity of obesity, impacts the healthcare workforce, particularly to nurses who provide most direct care to patients. There is growing evidence to suggest that patient obesity may increase nursing workload and time taken for clinical care. DESIGN: Integrative review. METHODS: A comprehensive search of academic databases for primary research related to patient obesity and nursing workload, published since 2000, was conducted. References of relevant articles were hand-searched. RESULTS: 27 articles were analysed. Analysis was undertaken at the levels of patient characteristics, nursing work and the healthcare system. The increasing number of patients with obesity, and the severity of patient obesity, increases nursing workload by affecting nursing time needed to deliver care. An increased number of nurses, particularly with increased clinical skill, are needed to deliver care meeting these increased needs. Organisational change is required to provide infrastructure and bariatric equipment that enables effective nursing care of patients with obesity. Organisations must consider additional time and staff needs when delivering care for patients with obesity. CONCLUSIONS: The current health system is not established to address the challenge of providing nursing care to the increasing numbers of patients with obesity. Further research on accurately and objectively quantifying the impact and severity of patient obesity on nursing clinical activities is required. RELEVANCE TO CLINICAL PRACTICE: When determining staffing, healthcare organisations must consider the increased nursing staff, time and clinical skill required to provide care for patients with obesity. Healthcare organisations should implement policies that ensure sufficient staffing in areas where care of patients with obesity is prevalent, and provide training for and workplace availability of bariatric equipment.

Revisiting AgCrSe2 as a promising thermoelectric material.

We revisited and investigated a layer-structured thermoelectric material AgCrSe2, which has an extremely low thermal conductivity. After using both differential scanning calorimetry and a comparative laser flash method, we realized that the specific heat of this material, the main contributor to the reported low thermal conductivity, is unlikely to be way below the Dulong-Petit limit as revealed in the literature. Besides, our in situ X-ray diffraction pattern up to 873 K indicated the instability of AgCrSe2 over 723 K, where it begins to decompose into Cr2Se3 and Ag2Se. This unexpected decomposition phenomenon resulted in the gradual increment of specific heat and thermal diffusivity, hence the deterioration of the overall thermoelectric performance. We deliberately introduced Ag and Cr vacancies into the lattice for carrier concentration optimization and could achieve an optimal figure of merit of ZT ∼ 0.5 at 723 K in the nominal composition Ag0.96CrSe2 in the direction perpendicular to the sintering press. Our findings suggest that more thorough investigations are necessary to ensure that AgCrSe2 is a promising thermoelectric material.