Jiang Liming, Marconcini Paolo, Hossian Md Sharafat, Qiu Wanzhi, Evans Robin, Macucci Massimo, Skafidas Efstratios
Centre for Neural Engineering, The University of Melbourne, 203 Bouverie St, Carlton, VIC 3053 Australia.
Department of Electrical and Electronic Engineering, The University of Melbourne, Parkville, VIC 3010 Australia.
Sci Rep. 2017 Sep 21;7(1):12069. doi: 10.1038/s41598-017-12281-y.
Stanene is a single layer of tin atoms which has been discovered as an emerging material for quantum spin Hall related applications. In this paper, we present an accurate tight-binding model for single layer stanene near the Fermi level. We parameterized the onsite and hopping energies for the nearest, second nearest, and third nearest neighbor tight-binding method, both without and with spin orbital coupling. We derived the analytical solution for the [Formula: see text]and [Formula: see text] points and numerically investigated the buckling effect on the material electronic properties. In these points of the reciprocal space, we also discuss a corresponding [Formula: see text] description, obtaining the value of the [Formula: see text] parameters both analytically from the tight-binding ones, and numerically, fitting the ab-initio dispersion relations. Our models provide a foundation for large scale atomistic device transport calculations.
锡烯是由单层锡原子构成的，已被发现是一种可用于与量子自旋霍尔相关应用的新兴材料。在本文中，我们给出了费米能级附近单层锡烯的精确紧束缚模型。我们对最近邻、次近邻和第三近邻紧束缚方法的在位能和跳跃能进行了参数化，包括有无自旋轨道耦合的情况。我们推导了[公式：见原文]和[公式：见原文]点的解析解，并对材料电子性质的屈曲效应进行了数值研究。在倒易空间的这些点上，我们还讨论了相应的[公式：见原文]描述，从紧束缚参数解析地以及通过数值拟合从头算色散关系获得了[公式：见原文]参数的值。我们的模型为大规模原子器件输运计算奠定了基础。
