TransOpt. A code to solve electrical transport properties of semiconductors in constant electron–phonon coupling approximation

Li，Xin1; Zhang，Zhou1; Xi，Jinyang1; Singh，David J.2; Sheng，Ye1; Yang，Jiong1; Zhang，Wenqing3,4

2021

10.1016/j.commatsci.2020.110074

COMPUTATIONAL MATERIALS SCIENCE   影响因子和分区

0927-0256

1879-0801

A Fortran code, TransOpt (formerly named Transoptic) is presented. This code calculates electrical transport coefficients of semiconductor materials based on Boltzmann transport theory in the relaxation time approach with the recently developed constant electron–phonon coupling approximation. The code interfaces with the Vienna ab initio Simulation Package (VASP). The band structure related scattering phase space is calculated and used in determining the effective carrier relaxation time. The electronic structure part of the relaxation time is treated explicitly with using the detailed first-principles, while the electron–phonon coupling matrix (EPCM) part is treated as a constant. This constant EPCM can be parameterized using the deformation potential method in semiconductors, and the absolute value of electrical conductivity can thus be obtained. The code can also use full electron–phonon data from Quantum Espresso. Transport properties, including the electrical conductivity, the Seebeck coefficient, electronic thermal conductivity, Lorenz number, power factor, and electronic fitness function, can be calculated by TransOpt. The electron group velocities v as a function of the position in the Brillouin zone, k, can be determined in two different ways: 1) The momentum matrix method, which naturally avoids the “band crossing” problem, and yields better convergence with the number of first-principles k points and 2) the gradient method, where v is solved by the gradient in reciprocal space of the dispersion relation, which avoids the need to compute momentum matrix. Several examples are presented to highlight the major features of TransOpt.

Electrical transport Electron group velocity Electronic fitness function Electronic relaxation time

SCI ; EI

英语

其他

National Key Research and Development Program of China["2017YFB0701600","2018YFB0703600","2019YFA0704901"] ; Natural Science Foundation of China[11674211,51632005,51761135127] ; 111 Project[D16002] ; Guangdong Innovation Research Team Project[2017ZT07C062] ; Guangdong Provincial Key-Lab program[2019B030301001] ; Shenzhen Municipal Key-Lab program[ZDSYS20190902092905285]

Materials Science

Materials Science, Multidisciplinary

WOS:000594749900002

ELSEVIER

20204009265723

Light velocity ; Electronic structure ; Electrons ; Gradient methods ; Matrix algebra ; Group theory ; Semiconductor materials ; Phase space methods ; Relaxation time ; Electric conductivity ; Phonons

Electricity: Basic Concepts and Phenomena:701.1 ; Semiconducting Materials:712.1 ; Light/Optics:741.1 ; Mathematics:921 ; Algebra:921.1 ; Combinatorial Mathematics, Includes Graph Theory, Set Theory:921.4 ; Numerical Methods:921.6 ; Mathematical Statistics:922.2 ; Classical Physics; Quantum Theory; Relativity:931 ; Mechanics:931.1

MATERIALS SCIENCE

2-s2.0-85091643203

Scopus

1.Materials Genome Institute,Shanghai University,Shanghai,99 Shangda Road,200444,China
2.Department of Physics and Astronomy and Department of Chemistry,University of Missouri,Columbia,65211,United States
3.Department of Physics and Shenzhen Institute for Quantum Science & Engineering,Southern University of Science and Technology,Shenzhen,518055,China
4.Guangdong Provincial Key Laboratory of Computational Science and Materials Design,and Shenzhen Key Laboratory of Advanced Quantum Functional Materials and Devices,Southern University of Science and Technology,Shenzhen,518055,China

Li，Xin,Zhang，Zhou,Xi，Jinyang,等. TransOpt. A code to solve electrical transport properties of semiconductors in constant electron–phonon coupling approximation[J]. COMPUTATIONAL MATERIALS SCIENCE,2021,186.

Li，Xin.,Zhang，Zhou.,Xi，Jinyang.,Singh，David J..,Sheng，Ye.,...&Zhang，Wenqing.(2021).TransOpt. A code to solve electrical transport properties of semiconductors in constant electron–phonon coupling approximation.COMPUTATIONAL MATERIALS SCIENCE,186.

Li，Xin,et al."TransOpt. A code to solve electrical transport properties of semiconductors in constant electron–phonon coupling approximation".COMPUTATIONAL MATERIALS SCIENCE 186(2021).