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Monoelemental two-dimensional iodinene nanosheets: A first-principles study of the electronic and optical properties
, Article Journal of Physics D: Applied Physics ; Volume 55, Issue 13 , 2022 ; 00223727 (ISSN) ; Stampfl, C ; Faraji, M ; Mortazavi, B ; Fadlallah, M. M ; Nguyen, C. V ; Fazeli, S ; Ghergherehchi, M ; Sharif University of Technology
IOP Publishing Ltd
2022
Abstract
Very recently, two-dimensional (2D) iodinene, a novel layered and buckled structure has been successfully fabricated (Qian et al 2020 Adv. Mater. 32 2004835). Motivated by this latest experimental accomplishment, for the first time we conduct density functional theory, first-principles calculations to explore the structural, electronic, and optical properties of monolayer, few-layer and bulk iodinene. Unlike the majority of monoelemental 2D lattices, iodinene is predicted to be an intrinsic semiconductor. On the basis of calculations using the generalized gradient approximation of Perdew-Burke-Ernzerhof for the exchange-correlation functional and the Heyd-Scuseria-Ernzerhof (HSE06)...