Please use this identifier to cite or link to this item: http://hdl.handle.net/1822/47475

TitleImprovements in the GW and BSE calculations on phosphorene
Author(s)Ferreira, Fábio
Ribeiro, R. M.
KeywordsGW
Bethe-Salpeter Equation
Phosphorene
Issue date17-May-2017
PublisherAmerican Physical Society
JournalPhysical Review B
Abstract(s)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_0W_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.
TypeArticle
URIhttp://hdl.handle.net/1822/47475
DOI10.1103/PhysRevB.96.115431
ISSN2469-9950
e-ISSN2469-9969
Peer-Reviewedyes
AccessOpen access
Appears in Collections:CDF - CEP - Artigos/Papers (with refereeing)

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