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arXiv 2201.05699cond-mat.mtrl-sci
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手性半导体Ag3AuSe2的输运和光学性质

Transport and optical properties of the chiral semiconductor Ag3AuSe2

Juyeon Won, Soyeun Kim, Martin Gutierrez-Amigo, Simon Bettler, Bumjoo Lee, Jaeseok Son, Tae Won Noh, Ion Errea, Maia G. Vergniory, Peter Abbamonte, Fahad Mahmoo… 展开作者

Juyeon Won, Soyeun Kim, Martin Gutierrez-Amigo, Simon Bettler, Bumjoo Lee, Jaeseok Son, Tae Won Noh, Ion Errea, Maia G. Vergniory, Peter Abbamonte, Fahad Mahmood, Daniel P. Shoemaker

摘要:

先前的能带结构计算预测Ag 3AuSe 2是带隙约为1 eV的半导体。在这里,我们报告的Ag 3AuSe 2的单晶生长和它的传输和光学性质。Ag 3AuSe 2的单晶体通过从熔体缓慢冷却而合成,并且使用电子背散射衍射确认晶粒尺寸大于2 mm。光学和输运测量表明,Ag 3AuSe 2是一个高阻半导体的带隙和激活能约0.3 eV。我们的第一性原理计算表明,实验确定的带隙位于GGA和混合泛函预测的带隙之间。我们预测带反转是可能的,通过施加拉伸应变。间隙对Ag/Au有序化、化学取代和热处理的敏感性值得进一步研究。

英文摘要:

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 of 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.

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