论文标题
灰锡的介电常数：第一原理研究
Dielectric constant of gray Tin: A first-principles study
论文作者
论文摘要
$α$ -SN（灰色锡）是一个零间隙的半导体，可能在红外探测器中使用，需要清楚地了解其介电特性。我们使用密度功能理论报告了$α$ -SN的频带结构和介电函数的第一原理计算，从而强调了应变，自旋 - 轨道相互作用以及伪电势对基础区域中$α$ -SN的电子和光学性质的影响（Photon Energy $ $ <$ <$ <$ <$ 1EV）。在$α$ -SN中，自旋轨道耦合极大地影响了导致异常光学行为的电子带结构。我们解释了$ \ sim $ 0.41 eV的明显异常吸收，这是由价带中的银行间过渡引起的。分子束外延生长的几个$α$ -SN膜上的红外光谱椭圆法验证了我们的频段结构计算。我们的计算方法和结果将详细讨论。
$α$-Sn (gray tin) is a group-IV, zero-gap semiconductor with potential use in infrared detectors, necessitating a clear understanding of its dielectric properties. We report the first-principles calculations of the band structure and dielectric function of $α$-Sn using density functional theory, emphasizing the effects of strain, spin-orbit interaction, and pseudo-potentials on the electronic and optical properties of $α$-Sn in the infrared region (photon energy $<$ 1eV). In $α$-Sn, spin-orbit coupling greatly influences the electronic band structure that leads to unusual optical behavior. We explain an apparently anomalous absorption at $\sim$ 0.41 eV caused by interbank transitions within the valence band. Infrared spectroscopic ellipsometry on several $α$-Sn films grown by molecular beam epitaxy validate our band-structure calculations. Our computational methods and results are discussed in detail.
