LiGa O in the spinel type structure is investigated as a potential ultra-wideband-gap semiconductor. The band structure is determined using the quasiparticle self-consistent method, and the optical properties are calculated at the Bethe Salpeter Equation level including electron-hole interaction effects. The optical gap including exciton effects and an estimate of the zero-point motion electron phonon coupling renormalizations is estimated to be about eV with an exciton binding energy of about 0.4 eV. Si doping as potential -type dopant is investigated and found to be a promising shallow donor.
REFERENCES
1.
T.
Matsumoto
, M.
Aoki
, A.
Kinoshita
, and T.
Aono
, Jpn. J. Appl. Phys.
13
, 1578
(1974
). 2.
K.
Sasaki
, M.
Higashiwaki
, A.
Kuramata
, T.
Masui
, and S.
Yamakoshi
, J. Cryst. Growth
378
, 591
(2013
). the 17th International Conference on Molecular Beam Epitaxy. 3.
Z.
Chi
, et al. , J. Alloys Compd.
969
, 172454
(2023
). 4.
E.
Chikoidze
, et al. , J. Mater. Chem. C
7
, 10231
(2019
). 5.
A.
Boonchun
, K.
Dabsamut
, and W. R. L.
Lambrecht
, J. Appl. Phys.
126
, 155703
(2019
). 6.
K.
Dabsamut
, A.
Boonchun
, and W. R. L.
Lambrecht
, J. Phys. D: Appl. Phys.
53
, 274002 (2020
).7.
P.
Popp
and W. R. L.
Lambrecht
, Phys. Rev. Mater.
6
, 104605
(2022
). 8.
S. K.
Radha
, A.
Ratnaparkhe
, and W. R. L.
Lambrecht
, Phys. Rev. B
103
, 045201
(2021
). 9.
N.
Dadkhah
, W. R. L.
Lambrecht
, D.
Pashov
, and M.
van Schilfgaarde
, Phys. Rev. B
107
, 165201
(2023
). 10.
L.
Trinkler
, et al. , Opt. Mater.
69
, 449
(2017
). 11.
L.
Trinkler
, V.
Pankratov
, A.
Trukhin
, B.
Berzina
, M.
Chou
, and L.
Chang
, Opt. Mater.
132
, 112856
(2022
). 12.
S.
Tuménas
, P.
Mackonis
, R.
Nedzinskas
, L.
Trinkler
, B.
Berzina
, V.
Korsaks
, L.
Chang
, and M.
Chou
, Appl. Surf. Sci.
421
, 837
(2017
). 13.
J.
Joubert
, M.
Brunel
, A.
Waintal
, and A.
Durif
, C. R. Hebd. Seances Acad. Sci. (1884–1965)
256
, 5324
(1963
); available at https://gallica.bnf.fr/ark:/12148/bpt6k4006n/f1460.item14.
Data retrieved from Materials Project for LiGa5O8 (mp-28146) from database version v2022.10.28.
15.
A.
Jain
, et al. , APL Mater.
1
, 011002
(2013
). 16.
International Crystallographic Database, ID 33716.
17.
M.
Biswas
and H.
Nishinaka
, APL Mater.
10
, 060701
(2022
). 18.
H.-L.
Huang
, C.
Chae
, J. M.
Johnson
, A.
Senckowski
, S.
Sharma
, U.
Singisetti
, M. H.
Wong
, and J.
Hwang
, APL Mater.
11
, 061113
(2023
). 19.
H.-L.
Huang
, J. M.
Johnson
, C.
Chae
, A.
Senckowski
, M. H.
Wong
, and J.
Hwang
, Appl. Phys. Lett.
122
, 251602
(2023
). 20.
O. Q.
De Clercq
, L. I. D.
J. Martin
, K.
Korthout
, J.
Kusakovskij
, H.
Vrielinck
, and D.
Poelman
, J. Mater. Chem. C
5
, 10861
(2017
). 21.
O.
Sousa
and I.
Carvalho
, J. Solid State Chem.
289
, 121472
(2020
). 22.
W.
Huang
, X.
Gong
, R.
Cui
, X.
Li
, L.
Li
, X.
Wang
, and C.
Deng
, J. Mater. Sci.: Mater. Electron.
29
, 10535
(2018
). 23.
K.
Zhang
, V. G. T.
Vangipuram
, H.-L.
Huang
, J.
Hwang
, and H.
Zhao
, “Discovery of a robust P-type ultrawide bandgap oxide semiconductor: LiGa
O
,” Adv. Electron. Mater.
2023
, 2300550
. 24.
D.
Pashov
, S.
Acharya
, W. R.
Lambrecht
, J.
Jackson
, K. D.
Belashchenko
, A.
Chantis
, F.
Jamet
, and M.
van Schilfgaarde
, Comput. Phys. Commun.
249
, 107065
(2019
). 25.
T.
Kotani
and M.
van Schilfgaarde
, Phys. Rev. B
81
, 125117
(2010
). 26.
L.
Hedin
, Phys. Rev.
139
, A796
(1965
). 27.
L.
Hedin
and S.
Lundqvist
, “Effects of electron-electron and electron-phonon interactions on the one-electron states of solids,” in Solid State Physics, Advances in Research and Applications, Vol. 23, edited by F. Seitz, D. Turnbull, and H. Ehrenreich (Academic, New York, 1969), pp. 1–181.28.
M.
van Schilfgaarde
, T.
Kotani
, and S.
Faleev
, Phys. Rev. Lett.
96
, 226402
(2006
). 29.
T.
Kotani
, M.
van Schilfgaarde
, and S. V.
Faleev
, Phys. Rev. B
76
, 165106
(2007
). 30.
G.
Onida
, L.
Reining
, and A.
Rubio
, Rev. Mod. Phys.
74
, 601
(2002
). 31.
B.
Cunningham
, M.
Grüning
, P.
Azarhoosh
, D.
Pashov
, and M.
van Schilfgaarde
, Phys. Rev. Mater.
2
, 034603
(2018
). 32.
B.
Cunningham
, M.
Gruening
, D.
Pashov
, and M.
van Schilfgaarde
, “QS
: Quasiparticle self consistent GW with ladder diagrams in W,” arXiv:2302.06325 [cond-mat.mtrl-sci] (2023).33.
E.
Bott
, M.
Methfessel
, W.
Krabs
, and P. C.
Schmidt
, J. Math. Phys.
39
, 3393
(1998
). 34.
J. P.
Perdew
, A.
Ruzsinszky
, G. I.
Csonka
, O. A.
Vydrov
, G. E.
Scuseria
, L. A.
Constantin
, X.
Zhou
, and K.
Burke
, Phys. Rev. Lett.
100
, 136406
(2008
). 35.
See https://www.cryst.ehu.es for Bilbao Crystallographic Server.
36.
M. I.
Aroyo
, D.
Orobengoa
, G.
de la Flor
, E. S.
Tasci
, J. M.
Perez-Mato
, and H.
Wondratschek
, Acta Crystallogr. Sect. A
70
, 126
(2014
). 2024 Published under an exclusive license by the AVS.
2024
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