title: Robust Large Gap Two-Dimensional Topological Insulators in Hydrogenated III-V Buckled Honeycombs.
abstract: A large gap two-dimensional (2D) topological insulator (TI), also known as a quantum spin Hall (QSH) insulator, is highly desirable for low-power-consuming electronic devices owing to its spin-polarized backscattering-free edge conducting channels. Although many freestanding films have been predicted to harbor the QSH phase, band topology of a film can be modified substantially when it is placed or grown on a substrate, making the materials realization of a 2D TI challenging. Here we report a first-principles study of possible QSH phases in 75 binary combinations of group III (B, Al, Ga, In, and Tl) and group V (N, P, As, Sb, and Bi) elements in the 2D buckled honeycomb structure, including hydrogenation on one or both sides of the films to simulate substrate effects. A total of six compounds (GaBi, InBi, TlBi, TlAs, TlSb, and TlN) are identified to be nontrivial in unhydrogenated case; whereas for hydrogenated case, only four (GaBi, InBi, TlBi, and TlSb) remains nontrivial. The band gap is found to be as large as 855 meV for the hydrogenated TlBi film, making this class of III-V materials suitable for room temperature applications. TlBi remains topologically nontrivial with a large band gap at various hydrogen coverages, indicating the robustness of its band topology against bonding effects of substrates.
authors.affiliation: Department of Physics, National Sun Yat-Sen University , Kaohsiung 804, Taiwan.
authors.forename: Christian P
authors.initials: CP
authors.lastname: Crisostomo
authors.affiliation: Department of Physics, National Sun Yat-Sen University , Kaohsiung 804, Taiwan.
authors.forename: Liang-Zi
authors.initials: LZ
authors.lastname: Yao
authors.affiliation: Department of Physics, National Sun Yat-Sen University , Kaohsiung 804, Taiwan.
authors.forename: Zhi-Quan
authors.initials: ZQ
authors.lastname: Huang
authors.affiliation: Department of Physics, National Sun Yat-Sen University , Kaohsiung 804, Taiwan.
authors.forename: Chia-Hsiu
authors.initials: CH
authors.lastname: Hsu
authors.affiliation: Department of Physics, National Sun Yat-Sen University , Kaohsiung 804, Taiwan.
authors.forename: Feng-Chuan
authors.initials: FC
authors.lastname: Chuang
authors.affiliation: Centre for Advanced 2D Materials and Graphene Research Centre, National University of Singapore , Singapore 117546, Singapore.
authors.forename: Hsin
authors.initials: H
authors.lastname: Lin
authors.affiliation: Institute of Mathematical Sciences and Physics, University of The Philippines Los Baños , Los Baños 4031, Laguna, Philippines.
authors.forename: Marvin A
authors.initials: MA
authors.lastname: Albao
authors.affiliation: Department of Physics, Northeastern University , Boston, Massachusetts 02115, United States.
authors.forename: Arun
authors.initials: A
authors.lastname: Bansil
keywords: 2D topological insulators; III−V semiconductor thin films; electronic structures; first-principles calculations; quantum spin Hall effect; topological phase transition