[en] We comparatively study the electronic and thermoelectric properties of the monolayer, bilayer, and bulk CrI3 by density functional theory (DFT). We show that, according to the DFT calculation, those materials are magnetic semiconductors with ferromagnetic (FM) in monolayer, antiferromagnetic (AFM) in the bilayer, back to FM in the bulk structure. The thermoelectric properties of those materials are evaluated by using the Boltzmann transport equation (BTE) with a constant relaxation time approximation (RTA). At room temperature, we obtain bulk CrI3 has more significant electrical conductivity than monolayer and bilayer CrI3, while the Seebeck coefficient is similar that implied the bulk CrI3 has a better thermoelectric performance. In those systems, the optimum power factor is obtained by shifting the chemical potential of CrI3 by 1 eV with p-type doping.
Disciplines :
Physique
Auteur, co-auteur :
Suprayoga, E
Hanna, M. Y.
HASDEO, Eddwi Hesky ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)
Nugraha, A. R. T.
Co-auteurs externes :
yes
Langue du document :
Anglais
Titre :
A Comparative Study of Thermoelectric Properties of Monolayer, Bilayer and Bulk CrI3
Date de publication/diffusion :
10 août 2021
Titre du périodique :
AIP Conference Proceedings
ISSN :
0094-243X
eISSN :
1551-7616
Maison d'édition :
American Institute of Physics, New York, Etats-Unis - New York
T. Li, S. Jiang, N. Sivadas, Z. Wang, Y. Xu, D. Weber, J. E. Goldberger, K. Watanabe, T. Taniguchi, C. J. Fennie, K. F. Mak, and J. Shan, Nature Materials 18, 1303-1308 (2019). 10.1038/s41563-019-0506-1
V. K. Gudelli and G. Y. Guo, New J. Phys. 21, 053012, pp. 1-16 (2019). 10.1088/1367-2630/ab1ae9
P. Jiang, L. Li, Z. Liao, Y. X. Zhao, and Z. Zhong, Nano Lett. 18, 3844-3849 (2018). 10.1021/acs.nanolett.8b01125
Y. Liu, L. Wu, X. Tong, J. Li, J. Tao, Y. Zhu, and C. Petrovic, Scientific Reports 9, 13599, pp. 1-8 (2019). 10.1038/s41598-019-50000-x
Z. Wu, J. Yu, and S. Yuan, Phys. Chem. Chem. Phys. 21, 7750-7755 (2019). 10.1039/C8CP07067A
B. Huang, G. Clack, D. R. Klein, D. MacNeill, E. Navarro-Moratalla, K. L. Seyler, N. Wilson, M. A. McGuire, D. H. Cobden, C. Xiao, W. Yao, P. Jarillo-Herrero, and X. Xu, Nature Nanotechnology 13, 544-548 (2018). 10.1038/s41565-018-0121-3
L. Chen, J. H. Chung, B. Gao, T. Chen, M. B. Stone, A. I. Kolesnikov, Q. Huang, and P. Dai, Phys. Rev. X 8, 041028, pp. 1-7 (2018).
B. Gao, T. Zhou, A. J. Hong, F. Liang, G. Song, Q. Q. Xu, J. Zhang, G. N. Li, Y. Wang, and C. Dang, Applied Physics Express 13, 045001, pp. 1-13 (2020).
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, Journal of Physics: Condensed Matter 21, 395502, pp. 1-19 (2009).
H. Sheng, Y. Zhu, D. Bai, X. Wu, and J. Wang, Nanotechnology 31, 315713, pp. 1-17 (2020). 10.1088/1361-6528/ab8b0d
M. A. McGuire, H. Dixit, V. R. Cooper, and B. C. Sales, Chem. Mater. 27, 612-620 (2015). 10.1021/cm504242t
E. S. Morell, A. Leon, R. H. Miwa, and P. Vargas, 2D Materials 6, 025020, pp. 1-11 (2019). 10.3934/matersci.2019.1.1
J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048-5079 (1981). 10.1103/PhysRevB.23.5048
J. P. Perdew, K. Burke, and M. Ernzerhof, Physical Review Letters 77, 3865-3868 (1996). 10.1103/PhysRevLett.77.3865
G. K. Madsen and D. J. Singh, Computer Physics Communications 175, 67-71 (2006). 10.1016/j.cpc.2006.03.007
H. J. Goldsmid, Introduction to Thermoelectricity (Springer, New York, 2010), pp. 23-28.
