245 citations · 709 across the 8 of their papers we have counts for
8 papers
High thermoelectric efficiency in monolayer PbI from 300 K to 900 K
Bo Peng, Haodong Mei, Hao Zhang +6
By using a first-principles approach, monolayer PbI is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtai…
Theoretical investigation of novel electronic, optical, mechanical and thermal properties of metallic hydrogen at 495 GPa
Bo Peng, Ke Xu, Hao Zhang +7
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely exp…
Electronic, optical and transport properties of van der Waals Transition-metal Dichalcogenides Heterostructures: A First-principle Study
Ke Xu, Yuanfeng Xu, Hao Zhang +8
Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-princip…
Electronic, transport and optical properties of monolayer and GeSe: A first-principles study
Yuanfeng Xu, Hao Zhang, Hezhu Shao +6
The extraordinary properties and the novel applications of black phosphorene induce the research interest on the monolayer group-IV monochalcogenides. Here using the first-principl…
Atomically sharp 1D SbSeI, SbSI and SbSBr with high stability and novel properties for microelectronic, optoelectronic, and thermoelectric applications
Bo Peng, Ke Xu, Hao Zhang +7
In scaling of transistor dimensions with low source-to-drain currents, 1D semiconductors with certain electronic properties are highly desired. We discover three new 1D materials,…
The anisotropic ultrahigh hole mobility in strain-engineering two-dimensional penta-SiC
Yuanfeng Xu, Zeyu Ning, Hao Zhang +7
Using the first-principles calculations based on density functional theory, we systematically investigate the strain-engineering (tensile and compressive strain) electronic, mechan…
Stability and Strength of Atomically Thin Borophene from First Principles Calculations
Bo Peng, Hao Zhang, Hezhu Shao +5
A new two-dimensional (2D) material, borophene (2D boron sheet), has been grown successfully recently on single crystal Ag substrates by two parallel experiments [Mannix \textit{et…
Unexpected phonon-transport properties of stanene among 2D group-IV materials from \textit{ab initio}
Bo Peng, Hao Zhang, Hezhu Shao +4
It has been argued that stanene has lowest lattice thermal conductivity among 2D group-IV materials because of largest atomic mass, weakest interatomic bonding, and enhanced ZA pho…