331 citations · 1.1k across the 25 of their papers we have counts for
13 papers · 1 filter
High thermoelectric performance of two-dimensional (PbTe)2 layer
Caiyu Sheng, Dengdong Fan, Huijun Liu
The electronic, phonon and thermoelectric transport properties of (PbTe)2 layer are systematically investigated by using first-principles pseudopotential method and Boltzmann trans…
Designing graphene/hexagonal boron nitride superlattice monolayer with high thermoelectric performance
Zizhen Zhou, Huijun Liu, Dengdong Fan +1
We design a hybrid graphene/hexagonal boron nitride superlattice monolayer and investigate its thermoelectric properties using density functional theory and Boltzmann transport equ…
A comparative study of the thermoelectric performance of graphene-like BX (X= P, As, Sb) monolayers
Z. Z. Zhou, H. J. Liu, D. D. Fan +1
The electronic and phonon transport properties of graphene-like boron phosphide (BP), boron arsenide (BAs), and boron antimonide (BSb) monolayers are investigated using first-princ…
High thermoelectric performance originating from the grooved bands in the ZrSe3 monolayer
Z. Z. Zhou, H. J. Liu, D. D. Fan +2
Low-dimensional layered materials have attracted tremendous attentions due to their wide range of physical and chemical properties and potential applications in electronic devices.…
Screening potential topological insulators in half-Heusler compounds via compressed-sensing
Jianghui Liu, Guohua Cao, Zizhen Zhou +1
Ternary half-Heusler compounds with widely tunable electronic structures, present a new platform to discover topological insulators. Due to time-consuming computations and synthesi…
Artificial Intelligence for High-Throughput Discovery of Topological Insulators: the Example of Alloyed Tetradymites
Guohua Cao, Runhai Ouyang, Luca M. Ghiringhelli +4
Significant advances have been made in predicting new topological materials using high-throughput empirical descriptors or symmetry-based indicators. To date, these approaches have…
First-principles study of the effects of electron-phonon coupling on the thermoelectric properties: a case study of SiGe compound
D. D. Fan, H. J. Liu, L. Cheng +2
It is generally assumed in the thermoelectric community that the lattice thermal conductivity of a given material is independent of the electronic properties. This perspective is h…
Understanding the electronic and phonon transport properties of thermoelectric material BiCuSeO: a first-principles study
D. D. Fan, H. J. Liu, L. Cheng +5
Using first-principles pseudopotential method and Boltzmann transport theory, we give a comprehensive understanding of the electronic and phonon transport properties of thermoelect…
LaPtSb: a half-Heusler compound with high thermoelectric performance
Q. Y. Xue, H. J. Liu, D. D. Fan +3
The electronic and transport properties of the half-Heusler compound LaPtSb are investigated by performing first-principles calculations combined with semi-classical Boltzmann theo…
High thermoelectric performance can be achieved in black phosphorus
J. Zhang, H. J. Liu, L. Cheng +6
Few-layer black phosphorus has recently emerged as a promising candidate for novel electronic and optoelectronic device. Here we demonstrate by first-principles calculations and Bo…
Tuning the carrier concentration to improve the thermoelectric performance of CuInTe2 compound
J. Wei, H. J. Liu, L. Cheng +5
The electronic and transport properties of CuInTe2 chalcopyrite are investigated using density functional calculations combined with Boltzmann theory. The band gap predicted from h…
Theoretical study of the thermoelectric properties of SiGe nanotubes
J. Wei, H. J. Liu, X. J. Tan +5
The thermoelectric properties of two typical SiGe nanotubes are investigated using a combination of density functional theory, Boltzmann transport theory, and molecular dynamics si…
Effects of van der Waals interactions and quasiparticle corrections on the electronic and transport properties of Bi2Te3
L. Cheng, H. J. Liu, J. Zhang +4
We present a theoretical study of the structural, electronic and transport properties of bulk Bi2Te3 within density functional theory taking into account the van der Waals interact…