Structural, Electronic, and Optical Properties of ZnO_1 – xTe_x Alloys

Abstract

Based on the ab initio evolutionary algorithm, the Universal Structure Predictor: Evolutionary Xtallography (USPEX) code is used to search for the candidate structures of ZnOTe alloys below 20 GPa. Herein, several metastable structures of ZnO1 – xTex alloys are proposed, namely, Zn4O3Te, Zn2OTe, and Zn5O2Te3 with space groups I‐42m, I‐42d, and C2/m structure, to be stable at 0–10, 0–18, and 0–4 GPa, respectively. From the electronic band structures, it is found that the C2/m Zn5O2Te3 is a metal phase, and the other two structures are semiconductors. Further results show that the bandgap of ZnO1 − xTex first decreases and then increases at an ambient condition with the increase in the Te content, which is in agreement with previous theoretical results, and this trend is also confirmed by the imaginary part of the dielectric function. In addition, the calculated dielectric function results show that the polarization capability of the material is enhanced with the increase in the Te content.

Hollow Structure VS2@Reduced Graphene Oxide (RGO) Architecture for Enhanced Sodium‐Ion Battery Performance

“…[32] To overcome this, one strategy is to design a hollow structure of VS 2 materials. [33] because hollow-structured transition metal dichalcogenides could boost electrochemical performances. [34] The hollow structure allows the electrode material to have a large specific surface area, which can provide more active sites, thus, increase the effective contact between the surface of the electrode material and the electrolyte.…”

TMD Synthesis

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Various transition metal dichalcogenides (TMDs) have attracted great attention in the past few years due to their fascinating chemical and physical properties.In the Focus Section on "TMD Synthesis" assembled here, the authors from different countries have synthesized various TMDs, including SnS 2 , MoS 2 , WS 2 , etc. The work by Qiaoliang Bao and co-workers [1] shows great promise for the synthesis of larger-size TMDs up to millimeter scale, whereas Xuexia He and co-workers [2] discuss in-depth the growing mechanisms of the emerging TMD SnS 2 .On the other hand, the diverse applications of TMDs have been reflected by these papers: The work by Myung Gwan Ham and co-workers [3] shows that WS 2 can be used to fabricate highly sensitive chemical sensors while Jianting Ye and co-workers [4] highlight the importance of MoS 2 for the probing and tuning of spin textures, which is potentially important for spintronics.The noncentrosymmetric TMDs also inspire the discovery of other types of topological candidates with a noncentrosymmetric structure such as α-BiPd whose superconducting behaviors were investigated by S. Arumugam and co-workers. [5] Chemically, T. N. Narayanan and co-workers [6,7] used TMDs for the application in green energy such as hydrogen generation.We look forward to a further successful development of this promising field of research.

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“…In the Focus Section on "TMD Synthesis" assembled here, the authors from different countries have synthesized various TMDs, including SnS 2 , MoS 2 , WS 2 , etc. The work by Qiaoliang Bao and co-workers [1] shows great promise for the synthesis of larger-size TMDs up to millimeter scale, whereas Xuexia He and co-workers [2] discuss in-depth the growing mechanisms of the emerging TMD SnS 2 .…”