566 citations · 1.1k across the 17 of their papers we have counts for
17 papers
Equally Spaced Quantum States in van der Waals Epitaxy-Grown Nanoislands
Chaofei Liu, Chunxiang Zhao, Shan Zhong +4
Pursuing the confinement of linearly dispersive relativistic fermions is of interest in both fundamental physics and potential applications. Here, we report strong STM evidence for…
Hydrogen-assisted layer-by-layer growth and robust nontrivial topology of stanene films on Bi(111)
Liying Zhang, Leiqiang Li, Chenxiao Zhao +5
Ever since the first successful synthesis of stanene via epitaxial growth, numerous efforts have been devoted to improving its overall quality and exploring its topological and oth…
Ferromagnetic Weyl Fermions in Two-Dimensional Layered Electride GdC
Shuyuan Liu, Chongze Wang, Liangliang Liu +5
Recently, two-dimensional layered electrides have emerged as a new class of materials which possess anionic electron layers in the interstitial spaces between cationic layers. Here…
Dependency of Sliding Friction for Two Dimensional Systems on Electronegativity
Jianjun Wang, Avinash Tiwari, Yang Huang +2
We study the role of electronegativity in sliding friction for five different two dimensional (2D) monolayer systems using density functional theory (DFT) with van der Waals (vdW)…
Novel Porous Aluminum Nitride Monolayer Structures A First-principles Study
Yanwei Luo, Jiahui Hu, Yu Jia
By using ab inito calculations within Density Functional Theory, we have explored the possible structures and various properties of porous AlN monolayer materials. Two kinds of por…
Two-dimensional topological semimetal states in monolayers CuGe, FeGe, and FeSn
Liangliang Liu, Chongze Wang, Jiangxu Li +3
Recent experimental realizations of the topological semimetal states in several monolayer systems are very attractive because of their exotic quantum phenomena and technological ap…
Excitons in InP, GaP, GaInP quantum dots: Insights from time-dependent density functional theory
Xiaoyu Ma, Jingjing Min, Zaiping Zeng +4
Colloidal quantum dots (QDs) of group III-V are considered as promising candidates for next-generation environmentally friendly light emitting devices, yet there appears to be only…
The Ratio Law of the Structure Evolution and Stability for TiO (-, -) Clusters
Hongbo Du, Yu Jia, Chunyao Niu +3
Most theoretical investigations about titanium oxide clusters focus on (TiO). However, many TiO clusters with are produced experimentally. In this work,…
Band gap and band alignment prediction of nitride based semiconductors using machine learning
Yang Huang, Changyou Yu, Weiguang Chen +5
Nitride has been drawing much attention due to its wide range of applications in optoelectronics and remains plenty of room for materials design and discovery. Here, a large set of…
The Nature of Bonding in Bulk Tellurium Composed of One-Dimensional Helical Chains
Seho Yi, Zhili Zhu, Xiaolin Cai +2
Bulk tellurium (Te) is composed of one-dimensional (1D) helical chains which have been considered to be coupled by van der Waals (vdW) interactions. However, based on first-princip…
Density-functional calculations of multivalency-driven formation of Te-based monolayer materials with superior electronic and optical properties
Zhili Zhu, Xiaolin Cai, Chunyao Niu +6
Contemporary science is witnessing a rapid expansion of the two-dimensional (2D) materials family, each member possessing intriguing emergent properties of fundamental and practica…
Spin-orbit coupling effects on the stability of two competing structures in Pb/Si(111) and Pb/Ge(111)
Xiao-Yan Ren, Hyun-Jung Kim, Seho Yi +2
Using first-principles density-functional theory (DFT) calculations, we investigate the 4/3-monolayer structure of Pb on the Si(111) or Ge(111) surface within the two competing str…
Electronic and magnetic properties of dopant atoms in SnSe monolayer: a first-principles study
Qingxia Wang, Weiyang Yu, Xiaonan Fu +3
SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functiona…
Origin of Symmetric Dimer Images of Si(001) Observed in Low-Temperature STM
Xiao-Yan Ren, Hyun-Jung Kim, Chun-Yao Niu +2
It has been a long-standing puzzle why buckled dimers of the Si(001) surface appeared symmetric below 20 K in scanning tunneling microscopy (STM) experiments. Although such symmetr…
Dilute magnetic semiconductor and half metal behaviors in 3d transition-metal doped black and blue phosphorenes: a first-principles study
Weiyang Yu, Zhili Zhu, Chun-Yao Niu +3
We present first-principles density-functional calculations for the structural, electronic, and magnetic properties of substitutional 3d transition metal (TM) impurities in two-dim…
Equivalence of Electronic and Mechanical Stresses in Structural Phase Stabilization: A Case Study of Indium Wires on Si(111)
Sun-Woo Kim, Hyun-Jung Kim, Fangfei Ming +4
It was recently proposed that the stress state of a material can also be altered via electron or hole doping, a concept termed electronic stress (ES), which is different from the t…
Anomalous doping effect in black phosphorene from first-principles calculations
Weiyang Yu, Zhili Zhu, Chun-Yao Niu +3
Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phospho…