Theoretical Investigation of Structural and Optoelectronic Properties of Ternary Acetylides A2MC2 (A = Li, Na, K) and (M = Te, Pb, Pt)
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Published:2020-12-30
Issue:6
Volume:44
Page:413-419
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ISSN:0151-9107
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Container-title:Annales de Chimie - Science des Matériaux
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language:
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Short-container-title:ACSM
Author:
Badaoui Abdelhamid,Belhadji Maamar,Ameur Houari,Kaid Noureddine
Abstract
In this work, the structural and optoelectronic parameters of the ternary bialkali acetylides A2MC2 (A = Li, Na, K) and (M = Te, Pd, Pt) with trigonal structures are investigated. The study is conducted by using the first-principles pseudo-potential plane-wave technique, which is based on the Density Functional Theory (DFT) and integrated in the CASTEP software. A special attention is paid to the Tellurium based compounds, since they are less studied. A satisfactory agreement is reported between our results of the structural parameters and those of the literature. Predictions are performed to determine the values of the band gaps and optical parameters.
Publisher
International Information and Engineering Technology Association
Subject
Materials Chemistry