Improvements in the $GW$ and Bethe-Salpeter-equation calculations on phosphorene

Abstract

Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE) methods. We stress the importance of a careful convergence study of the most relevant parameters, and we show how they affect the result of the calculations. A comparison with previous results is given. The QP band gap obtained was 2.06 eV and it is in good agreement with experimental results. BSE calculations were performed on top of $G_0{W}_0$ to include excitonic effects. The absorption spectrum was analysed and an optical gap of 1.22 eV was obtained. The calculated excitonic binding energy is 0.84 eV, also in good agreement with experimental results.

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Cited by in corpus (15)

• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Excitons in hexagonal boron nitride single-layer: a new platform for polaritonics in the ultraviolet
• Low-scaling $GW$ with benchmark accuracy and application to phosphorene nanosheets
• Many-body quantum Monte Carlo study of 2D materials: cohesion and band gap in single-layer phosphorene
• Anisotropic effects in two-dimensional materials
• Critical assessment of $G_0{W}_0$ calculations for 2D materials: the example of monolayer MoS${}_2$
• Ab initio study of electromagnatic modes in two-dimensional semiconductors: Application to doped phosphorene
• Excitons in Phosphorene: A Semi-Analytical Perturbative Approach
• Remarkable band gap renormalization via dimensionality of the layered material C3B
• Cavity exciton-polaritons in two-dimensional semiconductors from first principles
• Native Point Defects in Mono-- and Bi--layer Phosphorene
• Spatially indirect excitons in black and blue phosphorene double layers
• Optical and Electronic Properties of SiTe_x(x=1,2) from First-Principles
• The effect of Non-centrosymmetricity on optical and electronic properties of cubic BaHfO${}_3$ perovskite structure
• Nonlocal electrodynamics of two-dimensional anisotropic magneto-plasmons