How to calculate the electron-phonon scattering rate of a semiconductor?

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Nacy Cui
Posts: 9
Joined: Tue Dec 14, 2021 2:47 am
Affiliation: theoretical physics

How to calculate the electron-phonon scattering rate of a semiconductor?

Post by Nacy Cui »

Dear all,

Recently, I read some papers about calculating the lattice thermal conductivity of semiconductor materials, most of them both considering phonon-phonon and electron-phonon scattering (such as, J. Phys. Chem. C 2019, 123, 12001−12006), which greatly reduce the lattice thermal conductivity. I think this phenomenon is very interesting, and I want to explore it further. But the problem that puzzles me for a long time is how to calculate the electron-phonon scattering rate of two-dimensional semiconductor materials with EPW software? What are the core parameters required in epw.in file, and whether need to add " scattering = true, scattering_serta = true and change elecselfen = .false. to true"? I list the parameters used to calculate the phonon self energy in the following. I'm look forward to your pertinent reply and thank you for your help in advance.

Best regards,
Nacy Cui

&inputepw
prefix = 'MoS2',
amass(1) = 95.9400024,
amass(2) = 32.0600014,
outdir = './',
dvscf_dir = '../../ph/save',
filukk = './MoS2.ukk',

elph = .true.
epwwrite = .true.
epwread = .false.

system_2d = .true.
fsthick = 6
temps = 300
degaussw = 0.01
degaussq = 0.02

elecselfen = .false.
phonselfen = .true.
delta_approx= .true.

wannierize = .true.
nbndsub = 11,
num_iter = 0,
iprint = 2,
dis_win_max = 4.4
dis_win_min = -8.0
dis_froz_min = -7.0
dis_froz_max = 4.0
proj(1) = 'Mo:l=2',
proj(2) = 's:l=1'

wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.000 0.000 0.000 M 0.000 0.500 0.00'
wdata(4) = 'M 0.000 0.500 0.000 K -0.333 0.667 0.00'
wdata(5) = 'K -0.333 0.667 0.000 G 0.000 0.000 0.000'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = gnuplot'

nkf1 = 108
nkf2 = 108
nkf3 = 1

nqf1 = 108
nqf2 = 108
nqf3 = 1

nk1 = 18
nk2 = 18
nk3 = 1

nq1 = 6
nq2 = 6
nq3 = 1
/
14 cartesian
0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00
0.000000000000000E+00 0.115470053837908E+00 0.000000000000000E+00
0.000000000000000E+00 0.230940107675815E+00 0.000000000000000E+00
0.000000000000000E+00 0.346410161513723E+00 0.000000000000000E+00
0.000000000000000E+00 0.461880215351631E+00 0.000000000000000E+00
0.000000000000000E+00 -0.577350269189539E+00 0.000000000000000E+00
0.999999999999920E-01 0.173205080756862E+00 0.000000000000000E+00
0.999999999999920E-01 0.288675134594769E+00 0.000000000000000E+00
0.999999999999920E-01 0.404145188432677E+00 0.000000000000000E+00
0.999999999999920E-01 0.519615242270585E+00 0.000000000000000E+00
0.199999999999984E+00 0.346410161513723E+00 0.000000000000000E+00
0.199999999999984E+00 0.461880215351631E+00 0.000000000000000E+00
0.199999999999984E+00 0.577350269189539E+00 0.000000000000000E+00
0.299999999999976E+00 0.519615242270585E+00 0.000000000000000E+00

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