title: Two-dimensional hydrogenated molybdenum and tungsten dinitrides MN2H2(M = Mo, W) as novel quantum spin hall insulators with high stability.
abstract: Based on first-principles calculations, we predict the existence of the quantum spin Hall (QSH) effect in hydrogenated transition-metal nitrides MN2H2(M = Mo, W), showing high structural stability. MN2H2monolayers are identified to be intrinsic topological insulators (TIs) with protected Dirac type topological helical edge states, and show robust topological features against the large stretching strain. Besides, sizeable intrinsic nontrivial band gaps (70-124 meV) ensure the QSH effect in MN2H2at room temperature. The pure d-d band inversion was revealed. More interestingly, the topological phase transition between a QSH phase and a topological semimetallic phase can be induced by applying in-plane strain.
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China. liming_wu@fjirsm.ac.cn and University of Chinese Academy of Sciences, Beijing 100039, People's Republic of China.
authors.forename: Peng-Fei
authors.identifier: http://orcid.org/0000-0002-9170-5238
authors.initials: PF
authors.lastname: Liu
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen, Am Falturm 1, 28359 Bremen, Germany. liujiang86@gmail.com.
authors.forename: Liujiang
authors.identifier: http://orcid.org/0000-0001-5814-4486
authors.initials: L
authors.lastname: Zhou
authors.affiliation: Bremen Center for Computational Materials Science, University of Bremen, Am Falturm 1, 28359 Bremen, Germany. liujiang86@gmail.com.
authors.forename: Thomas
authors.initials: T
authors.lastname: Frauenheim
authors.affiliation: State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002, People's Republic of China. liming_wu@fjirsm.ac.cn.
authors.forename: Li-Ming
authors.initials: LM
authors.lastname: Wu