Shu-jun Hu

Ethynyl-functionalized stanene film: a promising candidate as large-gap quantum spin Hall insulator

Quantum spin Hall (QSH) effect is promising for achieving dissipationless transport devices which can be achieved only at extremely low temperature presently. The research for new large-gap QSH insulators is critical for their realistic applications at room temperature. Based on first-principles calculations, we propose a QSH insulator with a sizable bulk gap as large as ~0.22 eV in stanene film functionalized with the organic molecule ethynyl (SnC2H), whose topological electronic properties are highly tunable by the external strain. This large-gap is mainly due to the result of the strong spin–orbit coupling related to the pxy orbitals at the Γ point of the honeycomb lattice, significantly different from that consisting of the pz orbital as in free-standing group IV ones. The topological characteristic of SnC2H film is confirmed by the Z2 topological order and an explicit demonstration of the topological helical Dirac type edge states. The SnC2H film on BN substrate is observed to support a nontrivial large-gap QSH, which harbors a Dirac cone lying within the band gap. Owing to their high structural stability, this two-dimensional large-gap QSH insulator is promising platforms for topological phenomena and new quantum devices operating at room temperature in spintronics.

First-principles LDA + U calculations of the Co-doped ZnO magnetic semiconductor

Electronic structure of

Room Temperature Quantum Spin Hall Insulator in Ethynyl-Derivative Functionalized Stanene Films

{\mathrm{Co}}_{x}{\mathrm{Zn}}_{1\ensuremath{-}x}\mathrm{O}

Electronic structure of Fe-doped In2O3 magnetic semiconductor with oxygen vacancies: Evidence for F-center mediated exchange interaction

magnetic semiconductor was investigated by means of density functional calculations using local density approximation (LDA) and

Electronic structure and magnetic properties of Fe 0.125 Sn 0.875 O 2

\mathrm{LDA}+\mathrm{U}

Robust Room-Temperature Quantum Spin Hall Effect in Methyl-functionalized InBi honeycomb film

schemes. The Hubbard

Long-ranged and high temperature ferromagnetism in (Mn,C)-codoped ZnO studied by first-principles calculations

{\mathrm{U}}_{\mathrm{Co}}

Transition metal decorated graphene-like zinc oxide monolayer: A first-principles investigation

implemented in the calculation was determined by means of constrained-density-functional calculations in contrast with the early investigating methods which treated the U as an adjustive parameter. The antiferromagnetic order between nearest-neighbor magnetic ions via the middle O ion was predicted when the intrinsic defects such as O vacancies and Zn interstitials were not taken into account. In sharp contrast with the half-metallic characteristic predicted by most previous theoretical calculations, the

Stanene cyanide: a novel candidate of Quantum Spin Hall insulator at high temperature.

{\mathrm{Co}}_{x}{\mathrm{Zn}}_{1\ensuremath{-}x}\mathrm{O}

Controllable spin-polarized electrical transport in wide-band-gap oxide ferromagnetic semiconductors

system has semiconductor band structures, which is in good agreement with the results of photoemission spectroscopy. The absence of state near the Fermi level revealed in this paper also accords with the poor conductivity of the on-site samples observed experimentally.