566 citations · 1.1k across the 10 of their papers we have counts for
10 papers
Surface Van Hove Singularity Enabled Efficient Catalysis: The Cases of CO Oxidation and Hydrogen Evolution Reactions
Liangliang Liu, Chunyan Wang, Liying Zhang +5
Surface Van Hove singularity (SVHS), defined as the surface states near the Fermi level (EF) in low-dimensional systems, triggers exciting physical phenomena distinct from bulk. We…
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…
Hydrogen adsorption-induced nanomagnetism at the Si(111)-(77) surface
Xiao-Yan Ren, Chun-Yao Niu, Seho Yi +2
The creation of magnetism on non-magnetic semiconductor surfaces is of importance for the realization of spintronics devices. Especially, the coupling of electron spins within quan…
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…
Tellurene-a monolayer of tellurium from first-principles prediction
Z. Zhu, C. Cai, C. Niu +5
A two dimensional (2D) Group-VI Te monolayer, tellurene, is predicted by using the first-principles calculations, which consists of planner four-membered and chair-like six-membere…
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…
Atomically thin binary V-V compound semiconductor: a first-principles study
Weiyang Yu, Zhili Zhu, Chun-Yao Niu +2
Searching the novel 2D semiconductor is crucial to develop the next-generation low-dimensional electronic device. Using first-principles calculations, we propose a class of unexplo…
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…
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…