331 citations · 1.1k across the 25 of their papers we have counts for
25 papers
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 in the hexagonal bilayer structure consisting of light boron and phosphorus elements
Z. Z. Zhou, H. J. Liu, D. D. Fan +2
Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzman…
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…
Large scale calculations of thermoelectric transport coefficients: a case study of γ-graphyne with point defects
Jinghua Liang, Huijun Liu, Dengdong Fan +1
Defects such as vacancies and impurities could have profound effects on the transport properties of thermoelectric materials. However, it is usually quite difficult to directly cal…
Phonon-limited electrical transport properties of intermetallic compound YbAl3 from first-principles calculations
Jinghua Liang, Dengdong Fan, Peiheng Jiang +2
We combine first-principles calculations and Boltzmann transport theory to study the electrical transport properties of intermetallic compound YbAl3. To accurately predict the elec…
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…
Thermoelectric properties of graphyne from first-principles calculations
P. H. Jiang, H. J. Liu, L. Cheng +4
The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the the…
The rhombohedral Sb2Se3 is also an intrinsic topological insulator
G. H. Cao, H. J. Liu, J. H. Liang +3
Topological insulators are new class of quantum materials, which have insulating energy gaps in bulk, but exhibit gapless edge states or surface states that are protected by time-r…
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…
Thermal conductivities of phosphorene allotropes from first-principle calculations: a comparative study
J. Zhang, H. J. Liu, L. Cheng +5
Phosphorene has attracted tremendous interest recently due to its intriguing electronic properties. However, the thermal transport properties of phosphorene, especially for its all…
High thermoelectric performance of distorted Bismuth (110) layer
L. Cheng, H. J. Liu, J. Zhang +6
The thermoelectric properties of distorted bismuth (110) layer are investigated using first-principles calculations combined with the Boltzmann transport equation for both electron…
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…
Maximizing the thermoelectric performance of topological insulator Bi2Te3 films in the few-quintuple layer regime
Jinghua Liang, Long Cheng, Jie Zhang +2
Using first-principles calculations and Boltzmann theory, we explore the feasibility to maximize the thermoelectric figure of merit (ZT) of topological insulator Bi2Te3 films in th…
Enhanced thermoelectric performance of carbon nanotubes at elevated temperature
P. H. Jiang, H. J. Liu, D. D. Fan +5
The electronic and transport properties of (10, 0) single-walled carbon nanotube are studied by performing the first-principles calculations and semi-classical Boltzmann theory. It…
Effects of biaxial strain on the electronic structures and band topologies of group-V elemental monolayers
Jinghua Liang, Long Cheng, Jie Zhang +1
Using first-principles calculations, we systematically investigate the electronic structures and band topologies of four kinds of group-V elemental (P, As, Sb and Bi) monolayers wi…
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…
Phosphorene nanoribbon as a promising candidate for thermoelectric applications
J. Zhang, H. J. Liu, L. Cheng +6
In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the…
MoS2 nanoribbons as promising thermoelectric materials
D. D. Fan, H. J. Liu, L. Cheng +3
The thermoelectric properties of MoS2 armchair nanoribbons with different width are studied by using first-principles calculations and Boltzmann transport theory, where the relaxat…