Yao Liang-Zi, Crisostomo Christian P, Yeh Chun-Chen, Lai Shu-Ming, Huang Zhi-Quan, Hsu Chia-Hsiu, Chuang Feng-Chuan, Lin Hsin, Bansil Arun
Department of Physics, National Sun Yat-Sen University, Kaohsiung 804, Taiwan.
Centre for Advanced 2D Materials and Graphene Research Centre, National University of Singapore, Singapore 117546.
Sci Rep. 2015 Nov 5;5:15463. doi: 10.1038/srep15463.
We have carried out systematic first-principles electronic structure computations of growth of ultrathin films of compounds of group III (B, Al, In, Ga, and Tl) with group V (N, P, As, Sb, and Bi) elements on Si(111) substrate, including effects of hydrogenation. Two bilayers (BLs) of AlBi, InBi, GaBi, TlAs, and TlSb are found to support a topological phase over a wide range of strains, in addition to BBi, TlN, and TlBi which can be driven into the nontrivial phase via strain. A large band gap of 134 meV is identified in hydrogenated 2 BL film of InBi. One and two BL films of GaBi and 2 BL films of InBi and TlAs on Si(111) surface possess nontrivial phases with a band gap as large as 121 meV in the case of 2 BL film of GaBi. Persistence of the nontrivial phase upon hydrogenations in the III-V thin films suggests that these films are suitable for growing on various substrates.
我们对III族（B、Al、In、Ga和Tl）与V族（N、P、As、Sb和Bi）元素的化合物在Si(111)衬底上生长超薄薄膜进行了系统的第一性原理电子结构计算，包括氢化效应。除了BBi、TlN和TlBi可通过应变驱动进入非平凡相之外，还发现AlBi、InBi、GaBi、TlAs和TlSb的两个双层（BLs）在很宽的应变范围内支持拓扑相。在氢化的InBi双层薄膜中确定了134 meV的大带隙。Si(111)表面上的GaBi单层和双层薄膜以及InBi和TlAs的双层薄膜具有非平凡相，在GaBi双层薄膜的情况下带隙高达121 meV。III-V族薄膜氢化后非平凡相的持续存在表明这些薄膜适合在各种衬底上生长。
