133 citations · 291 across the 14 of their papers we have counts for
14 papers
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…
First-principles study of the thermoelectric properties of Zintl compound KSnSb
S. Huang, H. J. Liu, D. D. Fan +4
The unique structure of Zintl phase makes it an ideal system to realize the concept of phonon-glass and electron-crystal in the thermoelectric community. In this work, by combining…
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…
Effects of topological edge states on the thermoelectric properties of Bi nanoribbons
L. Cheng, H. J. Liu, J. H. Liang +4
Using first-principles calculations combined with Boltzmann transport theory, we investigate the effects of topological edge states on the thermoelectric properties of Bi nanoribbo…
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…
Molecular dynamics simulations of the lattice thermal conductivity of CuInTe2
J. Wei, H. J. Liu, L. Cheng +5
The lattice thermal conductivity of thermoelectric material CuInTe2 is predicted using classical molecular dynamics simulations, where a simple but effective Morse-type interatomic…
Predicting the optimized thermoelectric performance of MgAgSb
C. Y. Sheng, H. J. Liu, D. D. Fan +5
Using first-principles method and Boltzmann theory, we provide an accurate prediction of the electronic band structure and thermoelectric transport properties of alpha-MgAgSb. Our…
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…
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…
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…
Graphdiyne: a two-dimensional thermoelectric material with high figure of merit
L. Sun, P. H. Jiang, H. J. Liu +6
As a new carbon allotrope, the recently fabricated graphdiyne has attracted much attention due to its interesting two-dimensional character. Here we demonstrate by multiscale compu…
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…