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"New Recipe for Enhancing the Thermoelectric Performance in Topological" by Guangqian Ding, Jianhua Wang et al.

The emergence of various topological semimetal states presents a novel opportunity for enhancing the efficiency of thermoelectric transport. This study introduces a recipe to improve the thermoelectric (TE) performance in topological materials containing single-pair Weyl points (SP WPs) fermions and phonons. The recipe focuses on two key factors contributing to the enhancement of TE performance: the increase in the density of states to achieve a high power factor, and the introduction of additional phonon scattering to reduce the lattice thermal conductivity. The proposed recipe is confirmed in a half-metallic SP WPs material BaNiIO6 through first-principles methods. An enhanced density of states arises near the energy of the SP WPs in BaNiIO6, leading to a peak power factor connected to the complex Fermi surface due to the degeneracy of Weyl pockets in energy. Furthermore, it is shown that the SP WPs phonons in BaNiIO6 possess a high scattering rate and can likely contribute to the lo ....

First Principle Calculations , Ingle Pair Weyl Points , Hermoelectric Performance , Opological Phonons , Weyl Semimetals ,

"Investigation of Optoelectronic Properties of HfClBr Janus Monolayer u" by Hamza A. Mezher, Kadhim Al-Attafi et al.

In general, the transition elements, including Hafnium (Hf), have become the focus of researchers′ attention, as when they combine with chalcogens and halides, they turn into semiconductors with distinct energy gaps. Moreover, chalcogens and halides are desirable in scientific research when forming layers or membranes. The Janus monolayer is unique two-faced material composed of two different chemical species on opposite sides of a single layer. Herein, we use first-principles simulations to thoroughly investigate the electrical and optical properties of this material. Our calculations reveal that the Bromochlorohafnium (HfClBr) Janus monolayer is an indirect semiconductor at equilibrium, with an energy gap of 0.928 eV and changing from 0.532 eV to 1.233 eV after applying the biaxial strain, as determined by the Perdew-Burke-Ernzerhof (PBE) method. The results indicate that the Janus HfClBr monolayer has a competitive advantage over other materials for use in solar cells and energy s ....

Janus Hfclbr , Bromochlorohafnium Hfclbr Janus , Biaxial Strain , Density Functional Theory , First Principle Calculations , Anus Hfclbr Monolayer , Optoelectronic Properties ,

"Two-dimensional blue-phase CX (X = S, Se) monolayers with high carrier" by Shengcai Li, Mengyao Shi et al.

Photocatalytic water splitting utilizing solar energy is considered as one of the most ideal strategies for solving the energy and environmental issues. Recently, two-dimensional (2D) materials with an intrinsic dipole show great chance to achieve excellent photocatalytic performance. In this work, blue-phase monolayer carbon monochalcogenides (CX, X=S, Se) are constructed and systematically studied as photocatalysts for water splitting by performing first-principles calculations based on density functional theory. After confirming the great dynamical, thermal, and mechanical stability of CX monolayers, we observe that they possess moderate band gaps (2.41 eV for CS and 2.46 eV for CSe) and high carrier mobility (3.23 × 10 cm V s for CS and 4.27 × 10 cm V s for CSe), comparable to those of many recently reported 2D photocatalysts. Moreover, these two monolayer materials are found to have large intrinsic dipole (0.43 D for CS and 0.51 D for CSe), thus the build-in internal ele ....

Carbon Monochalcogenides , Arrier Mobility , First Principle Calculations , Optical Absorption , Water Splitting ,

"First-principles calculations of stability of graphene-like BC sub 3 /" by Lijie Zhao, Yi Li et al.

Abstract
With increasing demand for renewable energy, graphene-like BC monolayer as high performance electrode materials for lithium and sodium batteries are drawing more attention recently. However, its structural stability, potassium storage properties and strain effect on adsorption properties of alkali metal ions have not been reported yet. In this work, phonon spectra, AIMD simulations and elastic constants of graphene-like BC monolayer are investigated. Our results show that graphene-like BC monolayer possesses excellent structural stability and the maximum theoretical potassium storage capacity can reach up to 1653 mAh/g with the corresponding open circuit voltages 0.66 V. Due to potassium atom can be effectively adsorbed at the most energetically favorable h−CC site with obvious charge transfer, making adsorbed graphene-like BC monolayer change from semiconductor to metal which is really good for electrode utilization. Moreover, the migrations potassium atom on t ....

C Monolayer 3 , First Principle Calculations , Storage Capacity ,