Two-dimensional gallium nitride (2D-GaN) has great potential in power electronics and optoelectronics. Heat dissipation is a critical issue for these applications of 2D-GaN. Previous studies have shown that higher-order phonon–phonon scattering has extremely strong effects on the lattice thermal conductivity ( ) of 2D-GaN, with the fourth-order interatomic force constants (4th-IFCs) calculated using experienced atomic displacement in the finite difference method. In this work, it is found that the 4th-IFCs of 2D-GaN are quite sensitive to atomic displacement in the finite difference method. The effects of the four-phonon scattering can be severely overestimated with non-convergent 4th-IFCs. The from three-phonon scattering is reduced by 65.6% due to four-phonon scattering. The reflection symmetry allows significantly more four-phonon processes than three-phonon processes. It was previously thought the electron–phonon interactions have significant effects on the of two-dimensional materials. However, the effects of electron–phonon interactions on the of both n-type and p-type 2D-GaN at high charge carrier concentrations can be neglected due to the few phonon–electron scattering channels and the relatively strong four-phonon scattering.
REFERENCES
1.
T. K.
Sahu
, S. P.
Sahu
, K.
Hembram
, J.-K.
Lee
, V.
Biju
, and P.
Kumar
, “Free-standing 2D gallium nitride for electronic, excitonic, spintronic, piezoelectric, thermoplastic, and 6G wireless communication applications
,” NPG Asia Mater.
15
, 49
(2023
).2.
T.-W.
Yeh
, Y.-T.
Lin
, B.
Ahn
, L. S.
Stewart
, P.
Daniel Dapkus
, and S. R.
Nutt
, “Vertical nonpolar growth templates for light emitting diodes formed with GaN nanosheets
,” Appl. Phys. Lett.
100
, 033119
(2012
).3.
Y.
Chen
, K.
Liu
, J.
Liu
, T.
Lv
, B.
Wei
, T.
Zhang
, M.
Zeng
, Z.
Wang
, and L.
Fu
, “Growth of 2D GaN single crystals on liquid metals
,” J. Am. Chem. Soc.
140
, 16392
–16395
(2018
).4.
Y.
Chen
, J.
Liu
, K.
Liu
, J.
Si
, Y.
Ding
, L.
Li
, T.
Lv
, J.
Liu
, and L.
Fu
, “GaN in different dimensionalities: Properties, synthesis, and applications
,” Mater. Sci. Eng., R
138
, 60
–84
(2019
).5.
S.-Y.
Yue
, R.
Yang
, and B.
Liao
, “Controlling thermal conductivity of two-dimensional materials via externally induced phonon-electron interaction
,” Phys. Rev. B
100
, 115408
(2019
).6.
Z.
Tong
, T.
Dumitrica
, and T.
Frauenheim
, “Ultralow thermal conductivity in two-dimensional MoO3
,” Nano Lett.
21
, 4351
–4356
(2021
).7.
X.
Yang
, Z.
Liu
, F.
Meng
, and W.
Li
, “Tuning the phonon transport in bilayer graphene to an anomalous regime dominated by electron-phonon scattering
,” Phys. Rev. B
104
, L100306
(2021
).8.
C.
Liu
, M.
Yao
, J.
Yang
, J.
Xi
, and X.
Ke
, “Strong electron-phonon interaction induced significant reduction in lattice thermal conductivities for single-layer MoS2 and PtSSe
,” Mater. Today Phys.
15
, 100277
(2020
).9.
H.
Guo
, W.
Yan
, J.
Sun
, Y.
Pan
, H.
He
, Y.
Zhang
, F.
Yang
, Y.
Wang
, C.
Zhang
, R.
Li
et al, “Four-phonon scattering and thermal transport in 2H–MoTe2
,” Mater. Today Phys.
40
, 101314
(2024
).10.
Y.
Jiang
, S.
Cai
, Y.
Tao
, Z.
Wei
, K.
Bi
, and Y.
Chen
, “Phonon transport properties of bulk and monolayer GaN from first-principles calculations
,” Comput. Mater. Sci.
138
, 419
–425
(2017
).11.
Z.
Qin
, G.
Qin
, X.
Zuo
, Z.
Xiong
, and M.
Hu
, “Orbitally driven low thermal conductivity of monolayer gallium nitride (GaN) with planar honeycomb structure: A comparative study
,” Nanoscale
9
, 4295
–4309
(2017
).12.
C.
Shen
, N.
Hadaeghi
, H. K.
Singh
, T.
Long
, L.
Fan
, G.
Qin
, and H.
Zhang
, “Two-dimensional buckling structure induces the ultra-low thermal conductivity: A comparative study of the group GaX (X= N, P, As)
,” J. Mater. Chem. C
10
, 1436
–1444
(2022
).13.
X.
Cai
, G.
Sun
, Y.
Xu
, J.
Ma
, and D.
Xu
, “Effect of hydrogenation on the thermal conductivity of 2D gallium nitride
,” Phys. Chem. Chem. Phys.
23
, 22423
–22429
(2021
).14.
G.
Sun
, J.
Ma
, C.
Liu
, Z.
Xiang
, D.
Xu
, T.-H.
Liu
, and X.
Luo
, “Four-phonon and normal scattering in 2D hexagonal structures
,” Int. J. Heat Mass Transf.
215
, 124475
(2023
).15.
T.
Feng
and X.
Ruan
, “Four-phonon scattering reduces intrinsic thermal conductivity of graphene and the contributions from flexural phonons
,” Phys. Rev. B
97
, 045202
(2018
).16.
Z.
Han
, X.
Yang
, S. E.
Sullivan
, T.
Feng
, L.
Shi
, W.
Li
, and X.
Ruan
, “Raman linewidth contributions from four-phonon and electron-phonon interactions in graphene
,” Phys. Rev. Lett.
128
, 045901
(2022
).17.
G.
Li
, J.
Tang
, J.
Zheng
, Q.
Wang
, Z.
Cui
, K.
Xu
, J.
Xu
, T.-H.
Liu
, G.
Zhu
, R.
Guo
et al, “Convergent thermal conductivity in strained monolayer graphene
,” Phys. Rev. B
109
, 035420
(2024
).18.
H.
Zhou
, S.
Zhou
, Z.
Hua
, K.
Bawane
, and T.
Feng
, “Extreme sensitivity of higher-order interatomic force constants and thermal conductivity to the energy surface roughness of exchange-correlation functionals
,” Appl. Phys. Lett.
123
, 192201
(2023
).19.
B.
Dongre
, J.
Carrete
, N.
Mingo
, and G. K.
Madsen
, “Thermal conductivity of group-III phosphides: The special case of GaP
,” Phys. Rev. B
106
, 205202
(2022
).20.
P.
Giannozzi
, S.
Baroni
, N.
Bonini
, M.
Calandra
, R.
Car
, C.
Cavazzoni
, D.
Ceresoli
, G. L.
Chiarotti
, M.
Cococcioni
, I.
Dabo
et al, “QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials
,” J. Phys.
21
, 395502
(2009
).21.
K.
Jackson
and M. R.
Pederson
, “Accurate forces in a local-orbital approach to the local-density approximation
,” Phys. Rev. B
42
, 3276
(1990
).22.
D.
Hamann
, “Optimized norm-conserving Vanderbilt pseudopotentials
,” Phys. Rev. B
88
, 085117
(2013
).23.
M. J.
van Setten
, M.
Giantomassi
, E.
Bousquet
, M. J.
Verstraete
, D. R.
Hamann
, X.
Gonze
, and G.-M.
Rignanese
, “The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
,” Comput. Phys. Commun.
226
, 39
–54
(2018
).24.
R.
Fletcher
, “A new approach to variable metric algorithms
,” Comput. J.
13
, 317
–322
(1970
).25.
C. G.
Broyden
, “The convergence of a class of double-rank minimization algorithms 1. general considerations
,” IMA J. Appl. Math.
6
, 76
–90
(1970
).26.
D.
Goldfarb
, “A family of variable-metric methods derived by variational means
,” Math. Comput.
24
, 23
–26
(1970
).27.
D. F.
Shanno
, “Conditioning of quasi-Newton methods for function minimization
,” Math. Comput.
24
, 647
–656
(1970
).28.
Z. Y.
Al Balushi
, K.
Wang
, R. K.
Ghosh
, R. A.
Vilá
, S. M.
Eichfeld
, J. D.
Caldwell
, X.
Qin
, Y.-C.
Lin
, P. A.
DeSario
, G.
Stone
et al, “Two-dimensional gallium nitride realized via graphene encapsulation
,” Nat. Mater.
15
, 1166
–1171
(2016
).29.
S.
Baroni
, S.
De Gironcoli
, A.
Dal Corso
, and P.
Giannozzi
, “Phonons and related crystal properties from density-functional perturbation theory
,” Rev. Mod. Phys.
73
, 515
(2001
).30.
C.
Lin
, S.
Poncé
, and N.
Marzari
, “General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials
,” npj Comput. Mater.
8
, 236
(2022
).31.
W.
Li
, J.
Carrete
, N. A.
Katcho
, and N.
Mingo
, “ShengBTE: A solver of the Boltzmann transport equation for phonons
,” Comput. Phys. Commun.
185
, 1747
–1758
(2014
).32.
Z.
Han
, X.
Yang
, W.
Li
, T.
Feng
, and X.
Ruan
, “FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity
,” Comput. Phys. Commun.
270
, 108179
(2022
).33.
N.
Marzari
, A. A.
Mostofi
, J. R.
Yates
, I.
Souza
, and D.
Vanderbilt
, “Maximally localized Wannier functions: Theory and applications
,” Rev. Mod. Phys.
84
, 1419
(2012
).34.
T.
Sohier
, M.
Calandra
, and F.
Mauri
, “Two-dimensional Fröhlich interaction in transition-metal dichalcogenide monolayers: Theoretical modeling and first-principles calculations
,” Phys. Rev. B
94
, 085415
(2016
).35.
W. H.
Sio
and F.
Giustino
, “Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
,” Phys. Rev. B
105
, 115414
(2022
).36.
T.
Wang
, X.
Duan
, H.
Zhang
, J.
Ma
, H.
Zhu
, X.
Qian
, J.-Y.
Yang
, T.-H.
Liu
, and R.
Yang
, “Origins of three-dimensional charge and two-dimensional phonon transports in Pnma phase PbSnSe2 thermoelectric crystal
,” InfoMat
5
, e12481
(2023
).37.
J.
Ma
, F.
Meng
, J.
He
, Y.
Jia
, and W.
Li
, “Strain-induced ultrahigh electron mobility and thermoelectric figure of merit in monolayer
-Te
,” ACS Appl. Mater. Interfaces
12
, 43901
–43910
(2020
).38.
S.
Poncé
, E. R.
Margine
, C.
Verdi
, and F.
Giustino
, “EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions
,” Comput. Phys. Commun.
209
, 116
–133
(2016
).39.
G.
Fugallo
, M.
Lazzeri
, L.
Paulatto
, and F.
Mauri
, “Ab initio variational approach for evaluating lattice thermal conductivity
,” Phys. Rev. B
88
, 045430
(2013
).40.
S.-I.
Tamura
, “Isotope scattering of dispersive phonons in Ge
,” Phys. Rev. B
27
, 858
(1983
).41.
J.
Sun
, G.
Chen
, S.
Li
, and X.
Liu
, “Light atomic mass induces low lattice thermal conductivity in Janus transition-metal dichalcogenides MSSe (M-Mo, W)
,” J. Phys. Chem. C
127
, 17567
–17574
(2023
).42.
S.
Li
, Z.
Tong
, and H.
Bao
, “Resolving different scattering effects on the thermal and electrical transport in doped SnSe
,” J. Appl. Phys.
126
, 025111
(2019
).43.
J.
Sun
, S.
Li
, Z.
Tong
, C.
Shao
, X.
Chen
, Q.
Liu
, Y.
Xiong
, M.
An
, and X.
Liu
, “Weak effects of electron-phonon interactions on the lattice thermal conductivity of wurtzite GaN with high electron concentrations
,” Phys. Rev. B
109
, 134308
(2024
).44.
T.
Kocabaş
, M.
Keçeli
, Á.
Vázquez-Mayagoitia
, and C.
Sevik
, “Gaussian approximation potentials for accurate thermal properties of two-dimensional materials
,” Nanoscale
15
, 8772
–8780
(2023
).© 2025 Author(s). Published under an exclusive license by AIP Publishing.
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