Discovering the desirable physical properties of arsenic compounds AB<sub>2</sub>As<sub>2</sub> and their alloys: a theoretical study-Reference-Cited by-同舟云学术

Discovering the desirable physical properties of arsenic compounds AB₂As₂ and their alloys: a theoretical study

Published:2022 Issue:42 Volume:24 Page:26288-26296
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Diwen¹^ORCID,Peng Huan¹,Sa Rongjian²^ORCID

Affiliation:

1. School of Materials and Chemical Engineering, Pingxiang University, Pingxiang, 337055, China

2. College of Materials and Chemical Engineering, Minjiang University, Fuzhou 350108, China

Abstract

The stability, elastic, electronic, and optical properties of AB2As2 (A = Ca, Sr; B = Mg, Zn, Cd) and their alloys with a trigonal CaAl2Si2-type structure are thoroughly examined for the first time based on the first-principles calculations.

Funder

Key Science and Technology Research Project in Jiangxi Province Department of Education

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP03333J

Reference53 articles.

1. Binary nitrides α-M3N2(M = Be, Mg, Ca): a theoretical study

2. Discovery of earth-abundant nitride semiconductors by computational screening and high-pressure synthesis

3. First-Principles Investigations on Structural, Elastic, Dynamical, and Thermal Properties of Earth-Abundant Nitride Semiconductor CaZn2N2 under Pressure

4. Tunable Light Emission through the Range 1.8–3.2 eV and p-Type Conductivity at Room Temperature for Nitride Semiconductors, Ca(Mg1–xZnx)2N2 (x = 0–1)

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