PriMera Scientific Engineering (ISSN: 2834-2550)

Research Article

Volume 5 Issue 3

Phosphorene: A Promising Two-Dimensional Material for Advanced Electronic Applications

Zakariya Arbaoui*, Oussama Boutahir, Abdelhai Rahmani and Mourad Boutahir

April 29, 2024

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Abstract

Phosphorene, a two-dimensional material, has garnered significant attention for its promising applications in optoelectronics due to its unique electronic properties. In this study, we employed Density Functional Theory (DFT) calculations, using the Quantum Espresso package, to investigate the electronic structure of phosphorene with an orthorhombic structure. The calculations utilized ultrasoft pseudopotentials and the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional, with a k-point mesh of 20 × 20 × 1 and a vacuum of 10 Å along the z-axis to mitigate interlayer interactions. Our results revealed a direct band gap of Eg = 0.9 eV at the Gamma point, as confirmed by both the band structure and density of states (DOS) analyses. This direct band gap is particularly advantageous for optoelectronic applications such as light-emitting diodes (LEDs) and photodetectors, where efficient electron-hole recombination is crucial. The high density of states near the band edges suggests enhanced optical absorption and emission properties, making phosphorene a promising candidate for next-generation photodetectors and solar cells. Our findings provide a deeper understanding of the electronic properties of phosphorene, highlighting its potential for various optoelectronic applications.

Keywords: Phosphorene; DFT; Electronic properties

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