Organic field-effect transistors with ionic liquids have attracted much attention, since the ionic liquids induce an intense electric field at a semiconductor interface, resulting in a high concentration of charge carriers. It is expected that such strong electric fields and highly doped charges induce nontrivial effects on the electronic band structures. Recently, the blue shift of the peak wavelength in photo-absorption spectra for a DNBDT-monolayer transistor was experimentally observed by increasing an ionic-liquid gate voltage, although the origin of the shift is still under debate. Therefore, we investigate the hole-doping and external electric-field effects on the electronic states of the organic semiconducting monolayer within the framework of the density functional theory. The calculated results show that the photo-absorption energy is increased by hole doping while an external field decreases the photo-absorption energy. We demonstrated that the calculations give useful information to understand the origin of the experimentally observed wavelength shift of photo-absorption spectra.

1.
H.
Akamatu
,
H.
Inokuchi
, and
Y.
Matsunaga
,
Nature
173
,
168
(
1954
).
2.
C. K.
Chiang
,
C. R.
Fincher
, Jr.
,
Y. W.
Park
,
A. J.
Heeger
,
H.
Shirakawa
,
E. J.
Louis
,
S. C.
Gau
, and
A. G.
MacDiarmid
,
Phys. Rev. Lett.
39
,
1098
(
1977
).
3.
I. E.
Jacobs
and
A. J.
Moulé
,
Adv. Mater.
29
,
1703063
(
2017
).
4.
K.
Kang
,
S.
Watanabe
,
K.
Broch
,
A.
Sepe
,
A.
Brown
,
I.
Nasrallah
,
M.
Nikolka
,
Z.
Fei
,
M.
Heeney
,
D.
Matsumoto
,
K.
Marumoto
,
H.
Tanaka
,
S.-I.
Kuroda
, and
H.
Sirringhaus
,
Nat. Mater.
15
,
896
(
2016
).
5.
Y.
Yamashita
,
J.
Tsurumi
,
M.
Ohno
,
R.
Fujimoto
,
S.
Kumagai
,
T.
Kurosawa
,
T.
Okamoto
,
J.
Takeya
, and
S.
Watanabe
,
Nature
572
,
634
(
2019
).
6.
A. J.
Epstein
,
S.
Etemad
,
A. F.
Garito
, and
A. J.
Heeger
,
Phys. Rev. B
5
,
952
(
1972
).
7.
H.
Shirakawa
,
E. J.
Louis
,
A. G.
MacDiarmid
,
C. K.
Chiang
, and
A.
Heeger
,
J. Chem. Soc.
1977
,
578
.
8.
K.
Kudo
,
M.
Yamashina
, and
T.
Moriizumi
,
Jpn. J. Appl. Phys., Part 1
23
,
130
(
1984
).
9.
S.
Haas
,
H.
Matsui
, and
T.
Hasegawa
,
Phys. Rev. B
82
,
161301(R)
(
2010
).
10.
T.
Sakanoue
and
H.
Sirringhaus
,
Nat. Mater.
9
,
736
(
2010
).
11.
E.
Lim
,
D.
Taguchi
, and
M.
Iwamoto
,
Appl. Phys. Lett.
105
,
073301
(
2014
).
12.
K.
Miyata
,
S.
Tanaka
,
Y.
Ishino
,
K.
Watanabe
,
T.
Uemura
,
J.
Takeya
,
T.
Sugimoto
, and
Y.
Matsumoto
,
Phys. Rev. B
91
,
195306
(
2015
).
13.
A. Y. B.
Meneau
,
Y.
Olivier
,
T.
Backlund
,
M.
James
,
D. W.
Breiby
,
J. W.
Andreasen
, and
H.
Sirringhaus
,
Adv. Funct. Mater.
26
,
2326
(
2016
).
14.
H. H.
Choi
,
A. F.
Paterson
,
M. A.
Fusella
,
J.
Panidi
,
O.
Solomeshch
,
N.
Tessler
,
M.
Heeney
,
K.
Cho
,
T. D.
Anthopoulos
,
B. P.
Rand
, and
V.
Podzorov
,
Adv. Funct. Mater.
30
,
1903617
(
2020
).
15.
H.
Sirringhaus
,
P. J.
Brown
,
R. H.
Friend
,
M. M.
Nielsen
,
K.
Bechgaard
,
B. M. W.
Langeveld-Voss
,
A. J. H.
Spiering
,
R. A. J.
Janssen
,
E. W.
Meijer
,
P.
Herwig
, and
D. M.
de Leeuw
,
Nature
401
,
685
(
1999
).
16.
R.
Österbacka
,
C. P.
An
,
X. M.
Jiang
, and
Z. V.
Vardery
,
Science
287
,
839
(
2000
).
17.
M. J.
Panzerand
and
C. D.
Frisbie
,
Appl. Phys. Lett.
88
,
203504
(
2006
).
18.
J.
Takeya
,
K.
Yamada
,
K.
Hara
,
K.
Shigeto
,
K.
Tsukagoshi
,
S.
Ikehata
, and
Y.
Aoyagi
,
Appl. Phys. Lett.
88
,
112102
(
2006
).
19.
H.
Shimotani
,
H.
Asanuma
,
J.
Takeya
, and
Y.
Iwasa
,
Appl. Phys. Lett.
89
,
203501
(
2006
).
20.
C.
Mitsui
,
T.
Okamoto
,
M.
Yamagishi
,
J.
Tsurumi
,
K.
Yoshimoto
,
K.
Nakahara
,
J.
Soeda
,
Y.
Hirose
,
H.
Sato
,
A.
Yamano
,
T.
Uemura
, and
J.
Takeya
,
Adv. Mater.
26
,
4546
(
2014
).
21.
A.
Yamamura
,
H.
Fujii
,
H.
Ogasawara
,
D.
Nordlund
,
O.
Takahashi
,
Y.
Kishi
,
H.
Ishii
,
N.
Kobayashi
,
N.
Niitsu
,
B.
Blülle
,
T.
Okamoto
,
Y.
Wakabayashi
,
S.
Watanabe
, and
J.
Takeya
,
Commun. Phys.
3
,
20
(
2020
).
22.
N.
Kasuya
,
J.
Tsurumi
,
T.
Okamoto
,
S.
Watanabe
, and
J.
Takeya
,
Nat. Mater.
20
,
1401
(
2021
).
23.
I.
Tanabe
,
I.
Imoto
,
D.
Okaue
,
M.
Imai
,
S.
Kumagai
,
T.
Makita
,
M.
Mitani
,
T.
Okamoto
,
J.
Takeya
, and
K.
Fukui
,
Commun. Chem.
4
,
88
(
2021
).
24.
P.
Hohenberg
and
W.
Kohn
,
Phys. Rev.
136
,
B864
(
1964
).
25.
W.
Kohn
and
L. J.
Sham
,
Phys. Rev.
140
,
A1133
(
1965
).
26.
P.
Giannozzi
,
S.
Baroni
,
N.
Bonini
,
M.
Calandra
,
R.
Car
,
C.
Cavazzoni
,
D.
Ceresoli
,
G. L.
Chiarotti
,
M.
Cococcioni
,
I.
Dabo
,
A.
Dal Corso
,
S.
de Gironcoli
,
S.
Fabris
,
G.
Fratesi
,
R.
Gebauer
,
U.
Gerstmann
,
C.
Gougoussis
,
A.
Kokalj
,
M.
Lazzeri
,
L.
Martin-Samos
,
N.
Marzari
,
F.
Mauri
,
R.
Mazzarello
,
S.
Paolini
,
A.
Pasquarello
,
L.
Paulatto
,
C.
Sbraccia
,
S.
Scandolo
,
G.
Sclauzero
,
A. P.
Seitsonen
,
A.
Smogunov
,
P.
Umari
, and
R. M.
Wentzcovitch
,
J. Phys.: Condens. Matter
21
,
395502
(
2009
).
27.
T.
Thonhauser
,
S.
Zuluaga
,
C. A.
Arter
,
K.
Berland
,
E.
Schröder
, and
P.
Hyldgaard
,
Phys. Rev. Lett.
115
,
136402
(
2015
).
28.
M.
Methfessel
and
A. T.
Paxton
,
Phys. Rev. B
40
,
3616
(
1989
).
29.
L.
Bengtsson
,
Phys. Rev. B
59
,
12301
(
1999
).
30.
P. W.
Atkins
,
Molecular Quantum Mechanics
(
Oxford University Press
,
1970
).
31.
J.
Tayama
,
T.
Iimori
, and
N.
Ohta
,
J. Chem. Phys.
131
,
244509
(
2009
).
32.
T.
Liu
,
Y.
Foo
,
J. A.
Zapien
,
M.
Li
, and
S.-W.
Tsang
,
Nat. Commun.
10
,
5089
(
2019
).
33.
The band gap is experimentally determined as 2.7270 eV from the wavelength of 455 nm of photo-absorption spectra.23 Therefore, the peak wavelength λabs in nm is calculated by 1240.8/{2.7270+ΔEabs(eV)}. It is known that the band gap can be quantitatively evaluated by state-of-the-art simulation methods such as the GW approximation,34 time-dependent density-functional theory,35 and the Bethe–Salpeter equation.36 
35.
E.
Runge
and
E. K. U.
Gross
,
Phys. Rev. Lett.
52
,
997
(
1984
).
36.
E. E.
Salpeter
and
H. A.
Bethe
,
Phys. Rev
84
,
1232
(
1951
).
You do not currently have access to this content.