Two-dimensional exciton properties in monolayer semiconducting phosphorus allotropes

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

Research output: Contribution to journalArticlepeer-review

38 Scopus citations


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.

Original languageEnglish
Pages (from-to)27829-27836
Number of pages8
JournalPhysical Chemistry Chemical Physics
Issue number40
StatePublished - 2016

Bibliographical note

Funding Information:
CEPV acknowledges the financial support from the Brazilian agency FAPESP (grant numbers 2012/24227-1 and 2015/14899-0). A. R. R. acknowledges support from ICTP-SAIRF (FAPESP project 2011/11973-4) and the ICTP-Simons Foundation Associate Scheme. This work used the computational resources from GRID-UNESP and CENAPAD/SP.

Publisher Copyright:
© 2016 the Owner Societies.


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