Open AccessTheoretical Investigation of Structural and Optoelectronic Properties of Ternary Acetylides A2MC2 (A = Li, Na, K) and (M = Te, Pb, Pt)
Author(s) -
Abdelhamid Badaoui,
M. Belhadji,
Houari Ameur,
Noureddine Kaid
Publication year - 2020
Publication title -
annales de chimie, science des matériaux/annales de chimie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.158
H-Index - 29
eISSN - 1958-5934
pISSN - 0151-9107
DOI - 10.18280/acsm.440607
Subject(s) - castep , ternary operation , density functional theory , materials science , tellurium , band gap , superlattice , plane wave , crystallography , optoelectronics , computational chemistry , chemistry , optics , physics , computer science , metallurgy , programming language
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.