Open AccessFirst-principles calculation on thermodynamic properties of ZnO1-x S x alloys with concidering lattice vibrations
Author(s) -
Minghai Luo
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1759/1/012017
Subject(s) - wurtzite crystal structure , lattice vibration , phase diagram , materials science , lattice (music) , thermodynamics , condensed matter physics , lattice constant , vibration , zinc , phase (matter) , physics , diffraction , metallurgy , phonon , quantum mechanics , acoustics
Thermodynamic properties of zinc-blende (ZB) and wurtzite (WZ) ZnO 1- x S x has been studied with the first-principles methods. The critical temperature for separation is 1981 K for the ZB structures and 1563 K for the WZ structures with the inclusion of lattice vibrations which leads to a large reduction with 20.7 % and 16.7 % for the ZB and WZ structures, respectively. And with the analysis of the phase diagram, The lower critical temperature and the more symmetric phase diagram of WZ structure indicate it has better thermodynamic stability, which is in agreement with experiments.