arXiv subjects

Linyang Li

Publications and source records attributed to Linyang Li.

76 records · Page 5Linked to original sources

arXiv2017

New Group V Elemental Bilayers: A Tunable Structure Model with 4,6,8-atom Rings

Two-dimensional (2D) group V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers with group V elements (Bi, Sb, As). Our study reveals the dynamical stability of 4, 6, and 8-atom ring structures, demonstrating their possible coexistence in such bilayer systems. The proposed structures for Sb and As are large-gap semiconductors that are potentially interesting for applications in future nanodevices. The Bi structures have nontrivial topological properties with a large and direct nontrivial band gap. The nontrivial gap is shown to arise from a band inversion at the Brillouin zone center due to the strong intrinsic spin-orbit coupling (SOC) in Bi atoms. Moreover, we demonstrate the possibility to tune the properties of these materials by enhancing the ratio of 6-atom rings to 4 and 8-atom rings, which results in wider nontrivial band gaps and lower formation energies.

cond-mat.mtrl-sci↗

arXiv2016

Carbon-Rich Carbon Nitride Monolayers with Dirac Cones: Dumbbell C4N

Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp3. Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone.

cond-mat.mtrl-sci↗

arXiv2016

Gallium Bismuth Halides GaBi-X2 (X= I, Br, Cl) Monolayers with Distorted Hexagonal Framework: Novel Room-Temperature Quantum Spin Hall Insulators

Quantum Spin Hall (QSH) insulators with a large topologically nontrivial bulk gap are crucial for future applications of the QSH effect. Among these, group III-V monolayers and their halides with chair structure (regular hexagonal framework, RHF) were widely studied. Using first-principles calculations, we propose a new structure model for the functionalized group III-V monolayers, which consist of rectangular GaBi-X2 (X=I, Br, Cl) monolayers with a distorted hexagonal framework (DHF). These structures have a much lower energy than the GaBi-X2 monolayers with chair structure. Remarkably, the DHF GaBi-X2 monolayers are all QSH insulators, which exhibit sizeable nontrivial band gaps ranging from 0.17 eV to 0.39 eV. Those band gaps can be widely tuned by applying different spin-orbit coupling (SOC) strengths, resulting in a distorted Dirac cone.

cond-mat.mtrl-sci↗

arXiv2015

Dumbbell Stanane: A large-gap quantum spin Hall insulator

Quantum spin Hall (QSH) effect is quite promising for applications in spintronics and quantum computations, but presently can only be achieved at ultralow temperature. Searching for large-gap QSH insulators is the key to increase the operating temperature. Using first-principles calculations, we demonstrate that the stable hydrogenated stanene with a dumbbell-like structure (DB stanane) has large topological nontrivial band gaps of 312 meV (gamma point) and 160 meV for bulk characterized by a topological invariant of Z2=1, due to the s-pxy band inversion. Helical gapless edge states appear in the nanoribbon structures with high Fermi velocity comparable to that of graphene. The nontrivial topological states are robust against the substrate effects. The realization of this material is a feasible solution for applications of QSH effect at room temperature and beneficial to the fabrication of high-speed spintronics devices.

cond-mat.mtrl-sci↗