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2D Semiconductors for Photovoltaic Applications: Eletron-Phonon and Exciton-Phonon Coupling Effects on Carriers Lifetimes and Optical Properties

Abstract

The present proposal aims to investigate the electronic, optical and vibrational properties of two-dimensional (2D) materials. We will focus on materials and properties which are relevant for photovoltaic applications. Understanding the optical absorption of these materials in the presence of sun light is crucial to a better understanding of the physical processes relevant to solar energy harvesting. First-principles calculations based on the density functional theory (DFT), density functional perturbation theory, many-body perturbation theory, and the Bethe Salpeter Equation (BSE) formalisms will be employed to describethe electronic ground-state, vibrational properties, electron-phonon and exciton-phonon couplings of 2D semicondutors considered promising in this area.Within this methodology we will be able to determine the effects of electron-phonon and exciton-phonon coupling on the optical properties for the chosen materials. In addition, we will determine charge carriers and excitons lifetimes. In this last case we aim to implement a methodology to obtain this information from ab initio simulations. The potential advances achieved within this proposalwill be useful for the optimization and design of new optoelectronic devices in general, and solar cells in particular. (AU)

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