Open AccessThe theoretical study on formation energy of zinc-blende and wurtzite ZnO1-x S x alloys
Author(s) -
Minghai Luo
Publication year - 2020
Publication title -
iop conference series. earth and environmental science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.179
H-Index - 26
eISSN - 1755-1307
pISSN - 1755-1315
DOI - 10.1088/1755-1315/585/1/012203
Subject(s) - wurtzite crystal structure , alloy , zinc , materials science , cluster (spacecraft) , condensed matter physics , crystallography , energy (signal processing) , metallurgy , chemistry , physics , computer science , quantum mechanics , programming language
A theoretical study on formation energy of zinc-blende (ZB) and wurtzite (WZ) ZnO 1- x S x has been carried out with the first-principles methods and the Alloy Theoretic Automated Toolkit (ATAT). The cluster expansion approach was used to describe the disordered alloys, for x = 1/6, 1/3, 1/2, 2/3, and 5/6. With the analysis of the formation energy, the WZ structure is thermodynamically more stable than ZB structure at all temperatures and alloy compositions, which is in agreement with experiments.