Abstract
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 stability and electronic properties in its whole compositional range () 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.
Highlights
Photonic technologies represent a rapidly emerging field, which is considered one of the most promising directions for industrial and scientific innovation, thanks to the wide variety of possible applications, ranging from quantum cryptography and quantum computing to sensors for biomedical imaging and light-emitting diodes [1,2,3,4,5,6,7]
In the first part of the work, we study the thermodynamic stability and lowest energy structures of In1− x Gax Se compounds by means of the cluster expansion (CE) method coupled with density functional theory (DFT) simulations
Blue dots indicate energies of structures calculated with DFT, while gray crosses represent the energies of the structures that were predicted through the cluster expansion
Summary
Photonic technologies represent a rapidly emerging field, which is considered one of the most promising directions for industrial and scientific innovation, thanks to the wide variety of possible applications, ranging from quantum cryptography and quantum computing to sensors for biomedical imaging and light-emitting diodes [1,2,3,4,5,6,7]. Most 2D structures interact strongly with light and can be used to cover a wide electromagnetic spectrum thanks to their diverse electronic properties, ranging from insulating hexagonal boron nitride (hBN) [8,12] and semiconducting transition metal dichalcogenides (TMDs) [13,14] to semimetallic graphene [15]. In this regard, InSe is a layered III-IV chalcogenides material that in recent years has attracted interest due to its optical and electronic properties [16,17]. In our recent work [22], we defected
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