443 citations · 2.2k across the 26 of their papers we have counts for
26 papers
NanoBTE: Fast Iterative Solution of the Phonon Boltzmann Transport Equation for Nanoscale Heat Transport
Hongjiang Chen, Hai-Xuan Lin, Xiaole Tian +7
Nanoscale heat dissipation has become a critical challenge in advanced semiconductor devices, where phonon transport can strongly deviate from the classical Fourier description due…
Wenzhou TE: a first-principles calculated thermoelectric materials database
Ying Fang, Hezhu Shao
Since the implementation of the Materials Genome Project by the Obama administration in the United States, the development of various computational materials databases has fundamen…
Ultralow lattice thermal transport and considerable wave-like phonon tunneling in chalcogenide perovskite BaZrS
Yu Wu, Ying Chen, Qiaoqiao Li +4
Chalcogenide perovskites provide a promising avenue for non-toxic, stable thermoelectric materials. Here, thermal transport and thermoelectric properties of BaZrS as a typical…
High thermoelectric performances in PbP monolayers considering full electron-phonon coupling and four-phonon scattering processes
Ao Wu, Yiming Zhang, Yujie Xia +4
The band convergence strategy, which improves Seebeck coefficient by inducing multi-valley in bandstructures, has been widely used in thermoelectric performance (TE) enhancing. How…
Revisiting the Reduction of Thermal Conductivity in Nano- to Micro-Grained Bismuth Telluride: The Importance of Grain-Boundary Thermal Resistance
Sien Wang, Xiaowei Lu, Ankit Negi +6
Nanograined bulk alloys based on bismuth telluride (Bi2Te3) are the dominant materials for room-temperature thermoelectric applications. In numerous studies, existing bulk phonon m…
Towards Accurate Predictions of Carrier Mobilities and Thermoelectric Performances in 2D Materials
Yu Wu, Bowen Hou, Ying Chen +9
The interactions between electrons and lattice vibrational modes play the key role in determining the carrier transport properties, thermoelectric performance and other physical qu…
Effects of intervalley scatterings in thermoelectric performance of band-convergent antimonene
Yu Wu, Bowen Hou, Congcong Ma +10
The strategy of band convergence of multi-valley conduction bands or multi-peak valence bands has been widely used to search or improve thermoelectric materials. However, the phono…
Anomalous lattice thermal conductivity in layered materials MNCl (M=Zr, Hf) driven by the lanthanide contraction
Xiaoxia Yu, Hezhu Shao, Xueyun Wang +3
High performance thermoelectric devices requires materials with low lattice thermal conductivities. Many strategies, such as phonon engineering, have been made to reduce lattice th…
Sub-picosecond photo-induced displacive phase transition in two-dimensional MoTe
Bo Peng, Hao Zhang, Weiwen Chen +6
Photo-induced phase transitions (PIPTs) provide an ultrafast, energy-efficient way for precisely manipulating the topological properties of transition-metal ditellurides, and can b…
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…
High intrinsic in InP monolayer at room temperature
Shenghui Zhang, Xiaobin Niu, Yiqun Xie +4
Two-dimensional thermoelectric materials with a figure of merit , which is greater than 2.0 at room temperature, would be highly desirable in energy conversion since the effici…
Establishing phase diagram for the band engineering in p-type PbTe/SnTe from elementary electronic structure understanding
Xiaojian Tan, Guoqiang Liu, Jingtao Xu +3
Band engineering is an important mechanism to increase the thermopower of thermoelectric materials by reconstructing the band structure near Fermi level. PbTe and SnTe are the most…
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…
First-principle calculations of phononic, electronic and optical properties of monolayer arsenene and antimonene allotropes
Yuanfeng Xu, Bo Peng, Hao Zhang +5
Recently a stable monolayer of antimony in buckled honeycomb structure called antimonene was successfully grown on 3D topological insulator BiTe and SbTe, which dis…
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…
Electronic, optical, and thermodynamic properties of borophene from first-principle calculations
Bo Peng, Hao Zhang, Hezhu Shao +3
Borophene (two-dimensional boron sheet) is a new type of two-dimensional material, which was recently grown successfully on single crystal Ag substrates. In this paper, we investig…
A first-principles study on the phonon transport in layered BiCuOSe
Hezhu Shao, Xiaojian Tan, Guo-Qiang Liu +2
First-principles calculations are employed to investigate the phonon transport of BiCuOSe. Our calculations reproduce the lattice thermal conductivity of BiCuOSe. The calculated gr…
Thermal conductivity of monolayer MoS2, MoSe2, and WS2: Interplay of mass effect, interatomic bonding and anharmonicity
Bo Peng, Hao Zhang, Hezhu Shao +3
Phonons are essential for understanding the thermal properties in monolayer transition metal dichalcogenides, which limit their thermal performance for potential applications. We i…
Towards intrinsic phonon transport in single-layer MoS
Bo Peng, Hao Zhang, Hezhu Shao +3
The intrinsic lattice thermal conductivity of MoS is an important aspect in the design of MoS-based nanoelectronic devices. We investigate the lattice dynamics properties o…