133 citations · 464 across the 11 of their papers we have counts for
11 papers
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…
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…
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…
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…
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…
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…
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…