331 citations · 642 across the 12 of their papers we have counts for
12 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…
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…
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…
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…
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…
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…
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…