967 citations · 4.7k across the 32 of their papers we have counts for
24 papers · 1 filter
Sumanene monolayer of pure carbon: a two-dimensional Kagome-analogy lattice with desirable band gap, ultrahigh carrier mobility and strong exciton binding energy
Xiaoran Shi, Weiwei Gao, Hongsheng Liu +5
Design and synthesis of novel two-dimensional (2D) materials that possess robust structural stability and unusual physical properties may open up enormous opportunities for device…
Effects of high order interatomic potential on elastic phonon scatterings
Hangbo Zhou, Gang Zhang, Yong-Wei Zhang
Interatomic potentials beyond quadratic order provide scattering sources for phonon transport in lattice. By using a weakly-interacting interface model, we investigated the relatio…
Surface-charge-mediated Formation of H-TiO2@Ni(OH)2 Heterostructures for High-Performance Supercapcitors
Qingqing Ke, Cao Guan, Xiao Zhang +5
Supercapacitors or ultracapacitors are promising for efficient energy storage applications, owing to their high power density, high charge-discharge rates, and long cycle life perf…
Evolution of Intrinsic Vacancies and Prolonged Lifetime of Vacancy Clusters in Black Phosphorene
Yongqing Cai, Shuai Chen, Junfeng Gao +2
Due to the relatively low formation energies and highly mobile characteristics of atomic vacancies in phosphorene, understanding their evolutions becomes crucial for its structural…
Design of Phosphorene for Hydrogen Evolution Performance Comparable to Platinum
Yongqing Cai, Junfeng Gao, Shuai Chen +3
Phosphorene, a monolayer of bulk black phosphorus, is promising for light harvest owing to its high charge mobility and tunable direct band gap covering a broad spectral range of l…
Exploring the Charge Localization and Band Gap Opening of Borophene: A First-Principles Study
Andrey A. Kistanov, Yongqing Cai, Kun Zhou +3
Recently synthesized two-dimensional (2D) boron, borophene, exhibits a novel metallic behavior rooted in the s-p orbital hybridization, distinctively different from other 2D materi…
Superior lattice thermal conductance of single layer borophene
Hangbo Zhou, Yongqing Cai, Gang Zhang +1
By way of the nonequilibrium Green's function simulations and first principles calculations, we report that borophene, a single layer of boron atoms that was fabricated recently, p…
Charge Transfer and Functionalization of Monolayer InSe by Physisorption of Small Molecules for Gas Sensing
Yongqing Cai, Gang Zhang, Yong-Wei Zhang
First-principles calculations are performed to investigate the effects of the adsorption of gas molecules (CO, NO, NO2, H2S, N2, H2O, O2, NH3 and H2) on the electronic properties o…
MoS2-graphene in-plane contact for high interfacial thermal conduction
Xiangjun Liu, Junfeng Gao, Gang Zhang +1
Recent studies showed that the in-plane and inter-plane thermal conductivities of two-dimensional (2D) MoS2 are low, posing a significant challenge in heat management in MoS2-based…
Analyzing the Carrier Mobility in Transition-metal Dichalcogenide MoS2 Field-effect Transistors
Zhihao Yu, Zhun-Yong Ong, Songlin Li +5
Transition-metal dichalcogenides (TMDCs) are important class of two-dimensional (2D) layered materials for electronic and optoelectronic applications, due to their ultimate body th…
The Role of H2O and O2 Molecules and Phosphorus Vacancies in the Structure Instability of Phosphorene
Andrey A Kistanov, Yongqing Cai, Kun Zhou +2
The poor structural stability of phosphorene in air was commonly ascribed to humidity and oxygen molecules. Recent exfoliation of phosphorene in deoxygenated water promotes the nee…
The Critical Role of Substrate in Stabilizing Phosphorene Nanoflake: A Theoretical Exploration
Junfeng Gao, Gang Zhang, Yong-Wei Zhang
Phosphorene, a new two-dimensional (2D) semiconductor, has received much interest due to its robust direct band gap and high charge mobility. Currently, however, phosphorene can on…
Phosphorene Edge Reconstruction by Self-Rolling
Junfeng Gao, Xiangjun Liu, Gang Zhang +1
Edge atomic configuration often plays an important role in dictating the properties of finite-sized two-dimensional (2D) materials. By performing ab initio calculations, we identif…
Highly Itinerant Atomic Vacancies in Phosphorene
Yongqing Cai, Qingqing Ke, Gang Zhang +2
Using detailed first-principles calculations, we investigate the hopping rate of vacancies in phosphorene, an emerging elemental 2D material besides graphene. Our work predicts tha…
Quantum thermal transport in stanene
Hangbo Zhou, Yongqing Cai, Gang Zhang +1
By way of the non-equilibrium Green's function simulations and analytical expressions, the quantum thermal conductance of stanene is studied. We find that, due to the existence of…
Realization of Room-Temperature Phonon-limited Carrier Transport in Monolayer MoS2 by Dielectric and Carrier Screening
Zhihao Yu, Zhun-Yong Ong, Yiming Pan +9
We show that by combining high-k dielectric substrate and high density of charge carriers, Coulomb impurity can be effectively screened, leading to an unprecedented room-temperatur…
High-Performance Monolayer WS2 Field-effect Transistors on High-k Dielectrics
Yang Cui, Run Xin, Zhihao Yu +13
The combination of high-quality Al2O3 dielectric and thiol chemistry passivation can effectively reduce the density of interface traps and Coulomb impurities of WS2, leading to a s…
The Electronic Properties of Phosphorene/Graphene and Phosphorene/Hexagonal Boron Nitride Heterostructures
Yongqing Cai, Gang Zhang, Yong-Wei Zhang
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional…
Giant Phononic Anisotropy and Unusual Anharmonicity of Phosphorene: Interlayer Coupling and Strain Engineering
Yongqing Cai, Qingqing Ke, Gang Zhang +3
Phosphorene, an emerging elemental two-dimensional (2D) direct band gap semiconductor with fascinating structural and electronic properties distinctively different from other 2D ma…
Energetics, Charge Transfer and Magnetism of Small Molecules Physisorbed on Phosphorene
Yongqing Cai, Qingqing Ke, Gang Zhang +1
First-principles calculations are performed to investigate the interaction of physisorbed small molecules, including CO, H2, H2O, NH3, NO, NO2, and O2, with phosphorene, and their…
Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene
Yongqing Cai, Gang Zhang, Yong-Wei Zhang
Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function and band alignment…
Lattice Vibrational Modes and Phonon Thermal Conductivity of Monolayer MoS2
Yongqing Cai, Jinghua Lan, Gang Zhang +1
The anharmonic behavior of phonons and intrinsic thermal conductivity associated with the Umklapp scattering in monolayer MoS2 sheet are investigated via first-principles calculati…
Polarity Reversed Robust Carrier Mobility in Monolayer MoS2 Nanoribbons
Yongqing Cai, Gang Zhang, Yong-Wei Zhang
Using first-principles calculations and deformation potential theory, we investigate the intrinsic carrier mobility (μ) of monolayer MoS2 sheet and nanoribbons. In contrast to the…
Constructing Metallic Nanoroad on MoS2 Monolayer via Hydrogenation
Yongqing Cai, Zhaoqiang Bai, Hui Pan +3
Monolayer transition metal dichalcogenides recently emerge as a new family of two-dimensional material potentially suitable for numerous applications in electronic and optoelectron…