115 citations · 790 across the 51 of their papers we have counts for
51 papers
Engineering 2D high-temperature ferromagnets with large in-plane anisotropy via alkali-metal decoration in a tetragonal CoSe monolayer
Yiran Peng, Yanfeng Ge, Yong Liu +1
Two-dimensional (2D) ferromagnetic materials with high Curie temperature () and large magnetic anisotropy energy (MAE) are critical for nanoscale spintronics but remain…
Hexagonal InOI monolayer: a 2D phase-change material combining topological insulator states and piezoelectricity
Wenhui Wan, Xinyue Liu, Yanfeng Ge +2
Two-dimensional (2D) phase-change materials (PCMs) with moderate transition barriers and distinctly contrasting properties are highly desirable for multifunctional devices, yet suc…
Near-room-temperature antiferromagnetism in Janus FeF ( = O, S) monolayers
Xixiang Zhang, Busheng Wang, Yanfeng Ge +2
Inspired by the recently synthesized hexagonal layered phase of FeF, we studied the magnetic properties of the 1T-FeF monolayer and its Janus FeF ( = O, S) derivative…
Integration of promising piezoelectric and photocatalytic properties in Janus In ( = S, Se, Te; = Cl, Br, I) monolayers and their heterojunctions
Xinyue Liu, Ziqiang Li, Yanfeng Ge +3
Two-dimensional (2D) Janus materials show great promise as piezoelectric materials and photocatalysts for water splitting. In this work, we systematically investigated the piezoele…
First principles study on the oxidation resistance of two-dimensional intrinsic and defective GeO2
Xixiang Zhang, Xinmei Yu, Liang Ma +3
Although two-dimensional (2D) oxide semiconductors exhibit remarkable oxidation resistance compared to conventional 2D materials, the microscopic physical processes that govern thi…
Relativistic Calculations of Energy Levels, Field Shift Factors, and Polarizabilities of Mercury and Copernicium
Hongxu Liu, Jize Han, Yanmei Yu +3
Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body p…
SeWS/bilayer-SiC heterojunction: An S-scheme photocatalyst with high visible-light absorption, excellent carrier mobility and adjustable band gap
Liuzhu Yang, Wenhui Wan, Zhicui Wang +3
Vertically stacked heterojunctions have garnered significant attention for their tunable electronic structures and photocatalytic performance, making them promising candidates for…
Relativistic configuration-interaction and coupled-cluster calculations of Ir transition energies and properties for optical clock applications
H. X. Liu, Y. M. Yu, B. B. Suo +2
The transition energies and properties of the Ir ion are calculated using the Kramers-restricted configuration-interaction (KRCI) and Fock-space coupled-cluster (FSCC) meth…
Prediction of superconductivity in Bilayer Kagome borophene
Yifan Han, Yue Shang, Wenhui Wan +2
The element boron has long been central to two-dimensional superconducting materials, and numerous studies have demonstrated the presence of superconductivity in various boron-base…
Interfacial magnetic spin Hall effect in van der Waals Fe3GeTe2/MoTe2 heterostructure
Yudi Dai, Junlin Xiong, Yanfeng Ge +13
The spin Hall effect (SHE) allows efficient generation of spin polarization or spin current through charge current and plays a crucial role in the development of spintronics. While…
First-principles study of two-dimensional transition metal carbide M n+1 C n O 2(M=Nb,Ta)
Yue Shang, Yifan Han, Wenhui Wan +2
In the present work, the three stable MXenes M n+1 C n O 2 (M=Nb,Ta) are explored based onfirst-principles calculations. These materials are important derivatives of 2D materials a…
First-principles Study of Carrier Mobility in MX (M=Sn, Pb; X=P, As) Monolayers
Bo Zhang, Wenhui Wan, Yong Liu +1
Compounds from groups IV and V have been the focus of recent research due to their impressive physical characteristics and structural stability. In this study, the MX monolayers (M…
Superconductivity in graphite intercalation compounds with sodium
Chun-Mei Hao, Xing Li, Artem R. Oganov +9
The discovery of superconductivity in CaC6 with a critical temperature (Tc) of 11.5 K reignites much interest in exploring high-temperature superconductivity in graphite intercalat…
The unexpected magnetism in 2D group-IV-doped GaN for spintronic applications
Rui Zhao, Rui Guo, Yanfeng Ge +2
In this study, the structural and magnetic properties of group-IV-doped monolayer GaN were systematically investigated by first-principles calculations. Among all the group-IV dopa…
Prediction of interesting ferromagnetism in Janus semiconducting CrAsP monolayer
Qiuyue Ma, Yingmei Li, Guochun Yang +1
Two-dimensional (2D) half-metallic materials that have sparked intense interest in advanced spintronic applications are essential to the developing next-generation nanospintronic d…
First-principles calculations on the mechanical, electronic, magnetic and optical properties of two-dimensional Janus CrTeX (X= P, As, Sb) monolayers
Qiuyue Ma, Wenhui Wan, Yanfeng Ge +2
Janus materials possess extraordinary physical, chemical, and mechanical properties caused by symmetry breaking. Here, the mechanic properties, electronic structure, magnetic prope…
2D-XY ferromagnetism with high transition temperature in Janus monolayer VXN (X = P, As)
Wenhui Wan, Botao Fu, Chang Liu +3
Two-dimensional (2D) XY magnets with easy magnetization planes support the nontrivial topological spin textures whose dissipationless transport is highly desirable for 2D spintroni…
Topological semimetal phases in a family of monolayer X3YZ6 (X=Nb,Ta, Y=Si,Ge,Sn, Z=S,Se,Te) with abundant nodal lines and nodes
Xing Wang, Wenhui Wan, Yanfeng Ge +1
The electronic and topological properties of single-layer X3YZ6 (X=Nb,Ta, Y=Si,Ge,Sn, Z=S,Se,Te) materials have been studied with the aid of first principles calculations. This kin…
Two-dimensional antiferromagnetic semiconductor T'-MoTeI from first principles
Michang Zhang, Fei Li, Yulu Ren +4
Two-dimensional intrinsic antiferromagnetic semiconductors are expected to stand out in the spintronic field. The present work finds the monolayer T'-MoTeI is intrinsically an anti…
Novel boron nitride polymorphs with graphite-diamond hybrid structure
Kun Luo, Baozhong Li, Lei Sun +7
Both boron nitride (BN) and carbon (C) have sp, sp2 and sp3 hybridization modes, and thus resulting in a variety of BN and C polymorphs with similar structures, such as hexagonal B…
Superconductivity in graphite-diamond hybrid
Yanfeng Ge, Kun Luo, Yong Liu +8
Search for new high-temperature superconductors and insight into their superconducting mechanism are of fundamental importance in condensed matter physics. The discovery of near-ro…
Quantum spin Hall effect in two-dimensional transition-metal chalcogenides
Xing Wang, Wenhui Wan, Yanfeng Ge +2
Based on first-principles calculations, we have found a family of 2D transition-metal (TM) chalcogenides MX5 (M = Zr, Hf and X = S, Se and Te) can host quantum spin Hall (QSH) effe…
Strain Tunable Intrinsic Ferromagnetic in 2D Square CrBr
Fei Li, Yulu Ren, Wenhui Wan +2
Two-dimensional (2D) intrinsic magnetic materials with high Curie temperature (Tc) coexisting with 100% spin-polarization are highly desirable for realizing promising spintronic de…
Robust large-gap topological insulator phase in transition-metal chalcogenide ZrTeSe
Xing Wang, Wenhui Wan, Yanfeng Ge +1
Based on density functional theory (DFT), we investigate the electronic properties of bulk and single-layer ZrTeSe. The band structure of bulk ZrTeSe can produce a semimeta…