Abstract
Utilizing first-principles calculations, we have investigated the structural, electronic, and optic properties of a series of two-dimensional (2D) stable direct band-gap semiconductors, which are M2XY (M = Ga, In; X,Y = S, Se, Te) in group-III-V with the Janus single layer structures. Meanwhile, the MX (M = Ga, In; X = S, Se, Te) of binary single layer structures, which are parent materials for Janus structures, have also been investigated. The electronic structures are calculated via GW0 self-consistency, and the results show that these Janus monolayer structures belong to the direct band-gap semiconductors with large band gap. In contrast to the indirect band-gap MX monolayers, it indicates that an indirect-direct band-gap transition can be realized by constructing Janus structures. Moreover, we systematically investigated the optic response properties of M2XY Janus single layers by solving the Bethe-Salpeter equation (BSE), and the exciton absorption peaks are observed in these monolayer structures. Our results show that these Janus structure materials should be potential candidates for optoelectronic nanodevices.
Graphical abstract
Similar content being viewed by others
References
K.S. Novoselov, A.K. Geim, S.V. Morozov, D. Jiang, Y. Zhang, S.V. Dubonos, I.V. Grigorieva, A.A. Firsov, Science 306, 666 (2004)
A.K. Geim, K.S. Novoselov, Nat. Mater. 6, 183 (2007)
Y. Zhao, S. Zeng, J. Ni, Phys. Rev. B 93, 014502 (2016)
A.J. Mannix, X.F. Zhou, B. Kiraly, J.D. Wood, D. Alducin, B.D. Myers, X. Liu, B.L. Fisher, U. Santiago, J.R. Guest et al., Science 350, 1513 (2015)
M. Wu, H. Fu, L. Zhou, K. Yao, X.C. Zeng, Nano Lett. 15, 3557 (2015)
J. Qiao, X. Kong, Z.X. Hu, F. Yang, W. Ji, Nat. Commun. 5, 4475 (2014)
R.A. Gordon, D. Yang, E.D. Crozier, D.T. Jiang, R.F. Frindt, Phys. Rev. B 65, 125407 (2002)
K.F. Mak, C. Lee, J. Hone, J. Shan, T.F. Heinz, Phys. Rev. Lett. 105, 136805 (2010)
J.N. Coleman, M. Lotya, A. ONeill, S.D. Bergin, P.J. King, U. Khan, K. Young, A. Gaucher, S. De, R.J. Smith et al., Science 331, 568 (2011)
Q.H. Wang, K. Kalantar-Zadeh, A. Kis, J.N. Coleman, M.S. Strano, Nat. Nanotechnol. 7, 699 (2012)
H. Sahin, S. Tongay, S. Horzum, W. Fan, J. Zhou, J. Li, J. Wu, F.M. Peeters, Phys. Rev. B 87, 165409 (2013)
D.Y. Qiu, F.H. da Jornada, S.G. Louie, Phys. Rev. Lett. 111, 216805 (2013)
B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti, A. Kis, Nat. Nanotechnol. 6, 147 (2011)
W.S. Yun, S.W. Han, S.C. Hong, I.G. Kim, J.D. Lee, Phys. Rev. B 85, 033305 (2012)
Y. Xie, B. Zhang, S. Wang, D. Wang, A. Wang, Z. Wang, H. Yu, H. Zhang, Y. Chen, M. Zhao et al., Adv. Mater. 29, 1605972 (2016)
M. Yagmurcukardes, R. Senger, F. Peeters, H. Sahin, Phys. Rev. B 94, 245407 (2016)
V. Podzorov, V. Pudalov, M. Gershenson, Appl. Phys. Lett. 82, 1739 (2003)
T. Nishino, Y. Hamakawa, Jpn. J. Appl. Phys. 16, 1291 (1977)
A. Yamamoto, A. Syouji, T. Goto, E. Kulatov, K. Ohno, Y. Kawazoe, K. Uchida, N. Miura, Phys. Rev. B 64, 035210 (2001)
R. Damon, R. Redington, Phys. Rev. 96, 1498 (1954)
S. Lei, L. Ge, S. Najmaei, A. George, R. Kappera, J. Lou, M. Chhowalla, H. Yamaguchi, G. Gupta, R. Vajtai et al., ACS Nano 8, 1263 (2014)
D.A. Bandurin, A.V. Tyurnina, L.Y. Geliang, A. Mishchenko, V. Zólyomi, S.V. Morozov, R.K. Kumar, R.V. Gorbachev, Z.R. Kudrynskyi, S. Pezzini et al., Nat. Nanotechnol. 12, 223 (2017)
M. Brotons-Gisbert, D. Andres-Penares, J. Martínez-Pastor, A. Cros, J. Sánchez-Royo, Nanotechnology 28, 115706 (2017)
H.L. Zhuang, R.G. Hennig, Chem. Mater. 25, 3232 (2013)
A.S. Nissimagoudar, J. Ma, Y. Chen, W. Li, J. Phys.: Condens. Matter 29, 335702 (2017)
J. Martínez-Pastor, A. Segura, J. Valdes, A. Chevy, J. Appl. Phys. 62, 1477 (1987)
Z. Yang, W. Jie, C.H. Mak, S. Lin, H. Lin, X. Yang, F. Yan, S.P. Lau, J. Hao, ACS Nano 11, 4225 (2017)
D.J. Late, B. Liu, H.S.S.R. Matte, C.N.R. Rao, V.P. Dravid, Adv. Funct. Mater. 22, 1894 (2011)
G.R. Bhimanapati, Z. Lin, V. Meunier, Y. Jung, J. Cha, S. Das, D. Xiao, Y. Son, M.S. Strano, V.R. Cooper et al., ACS Nano 9, 11509 (2015)
S.Z. Butler, S.M. Hollen, L. Cao, Y. Cui, J.A. Gupta, H.R. Gutirrez, T.F. Heinz, S.S. Hong, J. Huang, A.F. Ismach et al., ACS Nano 7, 2898 (2013)
Y. Cheng, Z. Zhu, M. Tahir, U. Schwingenschlögl, Europhys. Lett. 102, 57001 (2013)
A.Y. Lu, H. Zhu, J. Xiao, C.P. Chuu, Y. Han, M.H. Chiu, C.C. Cheng, C.W. Yang, K.H. Wei, Y. Yang et al., Nat. Nanotechnol. 12, 744 (2017)
J. Zhang, S. Jia, I. Kholmanov, L. Dong, D. Er, W. Chen, H. Guo, Z. Jin, V.B. Shenoy, L. Shi et al., ACS Nano 11, 8192 (2017)
A. Kandemir, H. Sahin, Phys. Rev. B 97, 155410 (2018)
G. Kresse, J. Furthmller, Comput. Mater. Sci. 6, 15 (1996)
A. Togo, F. Oba, I. Tanaka, Phys. Rev. B 78, 134106 (2008)
J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
S. Grimme, J. Comput. Chem. 27, 1787 (2006)
F. Giustino, M.L. Cohen, S.G. Louie, Phys. Rev. B 76, 165108 (2007)
A. Togo, F. Oba, I. Tanaka, Phys. Rev. B 78, 134106 (2008)
W. Wei, Y. Dai, C. Niu, X. Li, Y. Ma, B. Huang, J. Mater. Chem. C 3, 11548 (2015)
D.J. Late, B. Liu, J. Luo, A. Yan, H.S.S.R. Matte, M. Grayson, C.N.R. Rao, V.P. Dravid, Adv. Mater. 24, 3549 (2012)
M. Piacentini, C. Olson, A. Balzarotti, R. Girlanda, V. Grasso, E. Doni, Il Nuovo Cimento B 54, 248 (1979)
P. Hu, L. Wang, M. Yoon, J. Zhang, W. Feng, X. Wang, Z. Wen, J.C. Idrobo, Y. Miyamoto, D.B. Geohegan et al., Nano Lett. 13, 1649 (2013)
P. Hu, Z. Wen, L. Wang, P. Tan, K. Xiao, ACS Nano 6, 5988 (2012)
L. Matthes, O. Pulci, F. Bechstedt, Phys. Rev. B 94, 205408 (2016)
I. Guilhon, M. Marques, L.K. Teles, M. Palummo, O. Pulci, S. Botti, F. Bechstedt, Phys. Rev. B 99, 161201 (2019)
Author information
Authors and Affiliations
Corresponding author
Additional information
Publisher’s Note
The EPJ Publishers remain neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Liu, J., Yang, X., Dai, Z. et al. The structural, electronic and optic properties in a series of M2XY (M = Ga, In; X,Y = S, Se, Te) Janus monolayer materials based on GW and the Bethe-Salpeter equation. Eur. Phys. J. B 93, 137 (2020). https://doi.org/10.1140/epjb/e2020-100408-0
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjb/e2020-100408-0