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Article

Stability and Bandgap Engineering of In1−xGaxSe Monolayer

1
Dipartimento di Scienza Applicata e Tecnologia, Politecnico di Torino, 10129 Torino, Italy
2
Center for Sustainable Future Technologies, Istituto Italiano di Tecnologia, 10144 Torino, Italy
*
Authors to whom correspondence should be addressed.
Academic Editor: Werner Blau
Nanomaterials 2022, 12(3), 515; https://doi.org/10.3390/nano12030515
Received: 31 December 2021 / Revised: 26 January 2022 / Accepted: 28 January 2022 / Published: 1 February 2022
(This article belongs to the Special Issue Optoelectronic Properties and Applications of Nanomaterials)
Bandgap engineering of semiconductor materials represents a crucial step for their employment in optoelectronics and photonics. It offers the opportunity to tailor their electronic and optical properties, increasing the degree of freedom in designing new devices and widening the range of their possible applications. Here, we report the bandgap engineering of a layered InSe monolayer, a superior electronic and optical material, by substituting In atoms with Ga atoms. We developed a theoretical understanding of In1xGaxSe stability and electronic properties in its whole compositional range (x=01) through first-principles density functional theory calculations, the cluster expansion method, and kinetic Monte Carlo simulations. Our findings highlight the possibility of modulating the InGaSe bandgap by ≈0.41 eV and reveal that this compound is an excellent candidate to be employed in many optoelectronic and photonic devices. View Full-Text
Keywords: beyond graphene; InSe; 2D materials; cluster expansion; kinetic Monte Carlo beyond graphene; InSe; 2D materials; cluster expansion; kinetic Monte Carlo
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MDPI and ACS Style

Salomone, M.; Raffone, F.; Re Fiorentin, M.; Risplendi, F.; Cicero, G. Stability and Bandgap Engineering of In1−xGaxSe Monolayer. Nanomaterials 2022, 12, 515. https://doi.org/10.3390/nano12030515

AMA Style

Salomone M, Raffone F, Re Fiorentin M, Risplendi F, Cicero G. Stability and Bandgap Engineering of In1−xGaxSe Monolayer. Nanomaterials. 2022; 12(3):515. https://doi.org/10.3390/nano12030515

Chicago/Turabian Style

Salomone, Mattia, Federico Raffone, Michele Re Fiorentin, Francesca Risplendi, and Giancarlo Cicero. 2022. "Stability and Bandgap Engineering of In1−xGaxSe Monolayer" Nanomaterials 12, no. 3: 515. https://doi.org/10.3390/nano12030515

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