Monoelemental two-dimensional iodinene nanosheets: a first-principles study of the electronic and optical properties

Abstract

Very recently, two-dimensional (2D) iodinene, a novel layered and buckled structure has been successfully fabricated [Mengmeng Qian et al., Adv. Mater. (2020) 2004835]. Motivated by this latest experimental accomplishment, for the first time we conduct density functional theory, firstprinciples 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 (GGA) of Perdew-Burke-Ernzerhof (PBE) for the exchange-correlation functional and the Heyd-Scuseria-Ernzerhof (HSE06) functional, it is shown that the electronic bandgap of iodinene decreases with increasing the number of atomic layers. Our HSE06 results reveal that the bandgap of iodinene decreases from 2.08 to 1.28 eV as the number of atomic layers change from one to five, highlighting the finely tunable bandgap. The optical study shows the monolayer has the ability to absorb a wide range of ultraviolet light, more than multilayers and bulk iodinene. As the number of layers increases, the absorption spectra exhibits a blue shift relative to monolayer iodinene. This study confirms the remarkable prospect for the application of iodinene in nanoelectronics and optoelectronics owing to its intrinsic semiconducting nature.

Influence of Defects on Barrier Energy Formation for OOH* Intermediate in ORR on Tetragonal-ZrO2 with Adsorbed-Hydroxyl

“…Ab initio DFT , calculations were conducted to identify the ground states of configurations involving pristine t-ZrO 2 , t-ZrO 2– x , and t-ZrO 2– x N x . Amsterdam Modeling Suite (AMS) is used for running the simulations.…”

Iodinene Nanosheet-to-Iodine Molecule Allotropic Transformation for Antibiosis

“…Iodine bulk is a typical molecular crystal, in which I 2 molecules are stacked in a layered structure via van der Waals force along the (100) plane, verifying the feasibility of exfoliating the bulky iodine to 2D iodine sheet-like morphology. 30,31 In this study, iodinene nanosheets were synthesized by sonication-assisted liquid-phase exfoliation. The structure of as-prepared nanosheets contains buckling iodine chains with I−I chemical bonding, and such chains stack together via weak van der Waals interactions along the a-axis to form the chain-folded lamellae structures, which deviates from that of crystalline iodine (Figure 1a).…”

Quantum capacitance of multi-layered 2D iodine for supercapacitor electrode

“…Iodine, a prototype haloid element in group VIIA, is a molecular solid in which molecules are bonded intramolecularly rather than interlaminarly [7] [8]. There are strong electronic interactions between the two next-nearest neighbouring atoms, as indicated in Fig.…”