Atomic and electronic structures of thallium-based III-V-VI2 ternary chalcogenides: Ab initio calculations

Khang Hoang and S. D. Mahanti
Phys. Rev. B 77, 205107 – Published 13 May 2008

Abstract

The atomic and electronic structures of III-V-VI2 ternary chalcogenides (III=Tl, V=Sb and Bi, and VI=Te, Se, and S) have been studied using ab initio electronic structure calculations. Most of these compounds are found to take rhombohedral structures as their lowest energy structures (except for TlSbS2, which takes a triclinic structure), in agreement with experiments. There is a disagreement between theory and experiment in the case of TlSbSe2, wherein our calculations identify a rhombohedral structure (as yet hypothetical), which has lower energy than a monoclinic one (given by experiment). Band-gap formation in these ternaries are controlled by a highly directional hybridization between the cation (Sb, Bi), anion (S, Se, Te), and Tlp states, and the electronic structure near the Fermi level is sensitive to the ordering on the cation sublattice.

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  • Received 12 February 2008

DOI:https://doi.org/10.1103/PhysRevB.77.205107

©2008 American Physical Society

Authors & Affiliations

Khang Hoang and S. D. Mahanti*

  • Department of Physics and Astronomy, Michigan State University, East Lansing, Michigan 48824, USA

  • *Corresponding author; mahanti@pa.msu.edu

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Issue

Vol. 77, Iss. 20 — 15 May 2008

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