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Transport and optical properties of the chiral semiconductor Ag3AuSe2

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Title
Transport and optical properties of the chiral semiconductor Ag3AuSe2
Author(s)
Won, Juyeon; Kim, Soyeun; Gutierrez-Amigo, Martin; Bettler, Simon; Bumjoo Lee; Jaeseok Son; Tae Won Noh; Errea, Ion; Vergniory, Maia G.; Abbamonte, Peter; Mahmood, Fahad; Shoemaker, Daniel P.
Publication Date
2022-08
Journal
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, v.648, no.15
Publisher
WILEY-V C H VERLAG GMBH
Abstract
Previous band structure calculations predicted Ag3AuSe2 to be a semiconductor with a band gap of approximately 1 eV. Here, we report single crystal growth of Ag3AuSe2 and its transport and optical properties. Single crystals of Ag3AuSe2 were synthesized by slow-cooling from the melt, and grain sizes were confirmed to be greater than 2 mm using electron backscatter diffraction. Optical and transport measurements reveal that Ag3AuSe2 is a highly resistive semiconductor with a band gap and activation energy around 0.3 eV. Our first-principles calculations show that the experimentally determined band gap lies between the predicted band gaps from GGA and hybrid functionals. We predict band inversion to be possible by applying tensile strain. The sensitivity of the gap to Ag/Au ordering, chemical substitution, and heat treatment merit further investigation.
URI
https://pr.ibs.re.kr/handle/8788114/12285
DOI
10.1002/zaac.202200055
ISSN
0044-2313
Appears in Collections:
Center for Correlated Electron Systems(강상관계 물질 연구단) > 1. Journal Papers (저널논문)
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