论文标题
手性半导体AG3AUSE2的运输和光学特性2
Transport and optical properties of the chiral semiconductor Ag3AuSe2
论文作者
论文摘要
先前的频带结构计算预测AG3AUDE2是一个半导体，带隙约为1 eV。在这里，我们报告了Ag3ause2的单晶生长及其运输和光学性能。通过从熔体缓慢冷却来合成Ag3ause2的单晶，使用电子反向散射衍射确认晶粒尺寸大于2 mm。光学和传输测量结果表明，AG3AUSE2是一个高度电阻的半导体，带有带隙和激活能在0.3 eV左右。我们的第一原理计算表明，实验确定的带隙位于GGA和混合功能的预测带隙之间。我们通过应用拉伸应变预测带反转。差距对AG/AU排序，化学替代和热处理的敏感性值得进一步研究。
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.
