Two-dimensional exciton properties in monolayer semiconducting phosphorus allotropes

Autor(es)

Villegas, Cesar E. P. ; Rodin, A. S. ; Carvalho, Alexandra ; Rocha, A. R.

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. 18, n. 40, p. 27829-27836, OCT 28 2016.
• Citações Web of Science: 13

Resumo

Excitons play a key role in technological applications since they have a strong influence on determining the efficiency of photovoltaic devices. Recently, it has been shown that the allotropes of phosphorus possess an optical band gap that can be tuned over a wide range of values including the near-infrared and visible spectra, which would make them promising candidates for optoelectronic applications. In this work we carry out ab initio many-body perturbation theory calculations to study the excitonic effects on the optical properties of two-dimensional phosphorus allotropes: the case of blue and black monolayers. We elucidate the most relevant optical transitions, exciton binding energy spectrum as well as real-space exciton distribution, particularly focusing on the absorption spectrum dependence on the incident light polarization. In addition, based on our results, we use a set of effective hydrogenic models, in which the electron-hole Coulomb interaction is included to estimate exciton binding energies and radii. Our results show an excellent agreement between the many-body methodology and the effective models. (AU)

• Processo FAPESP: 12/24227-1 - Estudo das propriedades óticas e de transferência de carga em células fotovoltaicas orgânicas: simulações ab-initio
• Beneficiário: César Enrique Pérez Villegas
• Linha de fomento: Bolsas no Brasil - Pós-Doutorado
• Processo FAPESP: 15/14899-0 - Efeitos de temperatura nas propriedades ópticas de semicondutores: simulações ab-initio
• Beneficiário: César Enrique Pérez Villegas
• Linha de fomento: Bolsas no Exterior - Estágio de Pesquisa - Pós-Doutorado
• Processo FAPESP: 11/11973-4 - ICTP Instituto Sul-Americano para Pesquisa Fundamental: um centro regional para física teórica
• Beneficiário: Nathan Jacob Berkovits
• Linha de fomento: Auxílio à Pesquisa - Temático