Ab initio study of electronic, vibrational and elastic properties of LiInTe-=SUB=-2-=/SUB=- and LiTlTe-=SUB=-2-=/SUB=- crystals

نویسندگان

چکیده

Using the sublattice method and density functional theory, electronic structure of a LiTlTe 2 crystal with chalcopyrite was studied for first time equilibrium parameters lattice a=6.7526 Angstrem, c=13.3037 u(Te)=0.2423 were calculated. It has been established that valence bands its closest analogue LiInTe actually coincide in topology, is direct-gap semiconductor band gap 0.63 eV splitting 0.04 eV. The partial contributions states are analyzed features formation conduction crystals due to their sublattices revealed: both completely determined by interaction cationic tetrahedra InTe 4 TlTe . vibrational modes elastic constants calculated, confirming stability mechanical Keywords: , chalcopyrite, structure, sublattice.

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ژورنال

عنوان ژورنال: Fizika i tehnika poluprovodnikov

سال: 2023

ISSN: ['0015-3222', '1726-7315']

DOI: https://doi.org/10.21883/sc.2023.01.55888.4131