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Ferromagnetism and correlated insulating states in monolayer Mo33Te56
Zemin Pan, Wenqi Xiong, Jiaqi Dai +17
Kagome lattices have an inherent two-dimensional nature. Despite previous realizations in the monolayer limit, their abilities to drive emergent electronic states such as correlate…
Enhanced hydrogen-gas permeation through rippled graphene
Wenqi Xiong, Weiqing Zhou, Pengzhan Sun +1
The penetration of atomic hydrogen through defect-free graphene was generally predicted to have a barrier of at least several eV, which is much higher than the 1 eV barrier measure…
TBPLaS: a Tight-Binding Package for Large-scale Simulation
Yunhai Li, Zhen Zhan, Xueheng Kuang +2
TBPLaS is an open-source software package for the accurate simulation of physical systems with arbitrary geometry and dimensionality utilizing the tight-binding (TB) theory. It has…
Distribution of ripples in graphene membrane
Jin Yu, Mikhail I. Katsnelson, Shengjun Yuan
Intrinsic ripples with various configurations and sizes were reported to affect the physical and chemical properties of 2D materials. By performing molecular dynamics simulations a…
Electronic properties and quasi-particle model of monolayer MoSiN
Zhenwei Wang, Xueheng Kuang, Guodong Yu +3
By a combined study with first-principles calculations and symmetry analysis, we theoretically investigate the electronic properties of monolayer MoSiN. While the spin-orbi…
Structure-Composition-Property Relationships in Antiperovskite Nitrides: Guiding a Rational Alloy Design
Hongxia Zhong, Chunbao Feng, Hai Wang +7
The alloy strategy through A- or X-site is a common method for experimental preparation of high-performance and stable lead-based perovskite solar cells. As one of the important ca…
Strain-induced semiconductor to metal transition in MA2Z4 bilayers
Hongxia Zhong, Wenqi Xiong, Pengfei Lv +2
Very recently, a new type of two-dimensional layered material MoSi2N4 has been fabricated, which is semiconducting with weak interlayer interaction, high strength, and excellent st…
Pressure and electric field dependence of quasicrystalline electronic states in 30 twisted bilayer graphene
Guodong Yu, Mikhail I. Katsnelson, Shengjun Yuan
30 twisted bilayer graphene demonstrates the quasicrystalline electronic states with 12-fold symmetry. These states are however far away from the Fermi level, which makes…
Electron-phonon interaction and zero-field charge carrier transport in the nodal-line semimetal ZrSiS
Alexander N. Rudenko, Shengjun Yuan
We study electron-phonon interaction and related transport properties of nodal-line semimetal ZrSiS using first-principles calculations. We find that ZrSiS is characterized by a we…
Electronic structure of 30° twisted double bilayer graphene
Guodong Yu, Zewen Wu, Zhen Zhan +2
In this paper, the electronic properties of 30° twisted double bilayer graphene, which loses the translational symmetry due to the incommensurate twist angle, are studied by means…
Two-dimensional transition metal chalcogenides with hexagonal and orthorhombic structures: candidates for auxetics and photocatalysts
Wenqi Xiong, Kaixiang Huang, Shengjun Yuan
In this paper, we perform theoretical study on the physical properties of two-dimensional transition metal chalcogenides MX and MX (M= Ni, Pd; X= S, Se, Te). Thes…
Tuning 2D hyperbolic plasmons in black phosphorus
Edo van Veen, Andrei Nemilentsau, Anshuman Kumar +4
Black phosphorus presents a very anisotropic crystal structure, making it a potential candidate for hyperbolic plasmonics, characterized by a permittivity tensor where one of the p…
Tunable electronic and magneto-optical properties of monolayer arsenene from GW approximation to large-scale tight-binding simulations
Jin Yu, Mikhail I. Katsnelson, Shengjun Yuan
Monolayers of group VA elements have attracted great attention with the rising of black phosphorus. Here, we derive a simple tight-binding model for monolayer grey arsenic, referre…
Electronic and mechanical properties of few-layer borophene
Hongxia Zhong, Kaixiang Huang, Guodong Yu +1
We report first principle calculations of electronic and mechanical properties of few-layer borophene with the inclusion of interlayer van der Waals (vdW) interaction. The anisotro…
Hyperhoneycomb boron nitride with anisotropic mechanical, electronic and optical properties
Jin Yu, Lihua Qu, Edo van Veen +2
Boron nitride structures have excellent thermal and chemical stabilities. Based on state-of-art theoretical calculations, we propose a wide gap semiconducting BN crystal with a thr…
Toward a realistic description of multilayer black phosphorus: from approximation to large-scale tight-binding simulations
A. N. Rudenko, Shengjun Yuan, M. I. Katsnelson
We provide a tight-binding model parametrization for black phosphorus (BP) with an arbitrary number of layers. The model is derived from partially self-consistent approach,…
Optical transmittance of multilayer graphene
Shou-En Zhu, Shengjun Yuan, G. C. A. M. Janssen
We study the optical transmittance of multilayer graphene films up to 65 layers thick. By combing large-scale tight-binding simulation and optical measurement on CVD multilayer gra…
Fluorographene: Two Dimensional Counterpart of Teflon
R. R. Nair, W. C. Ren, R. Jalil +16
We report a stoichiometric derivative of graphene with a fluorine atom attached to each carbon. Raman, optical, structural, micromechanical and transport studies show that the mate…
Domain Wall Dynamics near a Quantum Critical Point
Shengjun Yuan, Hans De Raedt, Seiji Miyashita
We study the real-time domain-wall dynamics near a quantum critical point of the one-dimensional anisotropic ferromagnetic spin 1/2 chain. By numerical simulation, we find the doma…