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Electronic structure of ternary thallium chalcogenide compounds
Author(s) -
Kashida S.,
Yanadori Y.,
Otaki Y.,
Seki Y.,
Panich A. M.
Publication year - 2006
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.200669598
Subject(s) - antibonding molecular orbital , chalcogenide , ternary operation , chalcogen , thallium , band gap , semimetal , condensed matter physics , valence (chemistry) , chemistry , quasi fermi level , tin , crystallography , physics , electron , inorganic chemistry , atomic orbital , organic chemistry , quantum mechanics , computer science , programming language
The electronic structures of the ternary thallium chalcogenide compounds, TlGaSe 2 and TlGaS 2 are studied, using the linear muffin‐tin orbital (LMTO) method. The calculated band dispersion shows that both compounds are indirect gap semiconductors. For both compounds, the top of the valence bands is located at Γ. For TlGaSe 2 , the bottom of the conduction band is located along the Z(0, 0, –5)–L(0.5, 0.5, –0.5) line. For TlGaS 2 , the bottom of the conduction band is located along the Γ–Y(0, 1, 0) line. An inspection of the LMTO wave functions shows that the valence band top has the character of Tl:6s–Se:4p or S:3p antibonding state, while the conduction band bottom has the character of Tl:6p–Se:4p or S:3p antibonding state. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)