Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications-Reference-Cited by-同舟云学术

Prediction of allotropes of tellurium with molecular, one- and two-dimensional covalent nets for photofunctional applications

Published:2021 Issue:48 Volume:11 Page:29965-29975
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Zhang Heng¹²^ORCID,Wang Junjie¹^ORCID,Guégan Frédéric²^ORCID,Yu Shuyin³,Frapper Gilles¹²^ORCID

Affiliation:

1. State Key Laboratory of Solidification Processing, International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi'an, Shaanxi 710072, People's Republic of China

2. Applied Quantum Chemistry Group, E4, IC2MP, UMR 7285, Poitiers University, CNRS, 4 Rue Michel Brunet TSA 51106, 86073 Poitiers Cedex 9, France

3. MSEA International Institute for Materials Genome, Jinxiu Rd. 1, Gu'an, Hebei 065500, People's Republic of China

Abstract

By using evolutionary algorithms-DFT calculations, 5 novel Te allotropes, including three 2D Te phases with 3- and 4-coordinated Te centres were proposed. Their viability, bonding, and electronic properties are further assessed.

Funder

National Natural Science Foundation of China

Fundamental Research Funds for the Central Universities

China Scholarship Council

Ministère de l'Europe et des Affaires Étrangères

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2021/RA/D1RA04997F

Reference90 articles.