Journal
PHYSICAL REVIEW B
Volume 96, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.96.115431
Keywords
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Funding
- European Commission through the Project Graphene-Driven Revolutions in ICT and Beyond [696656]
- European Commission through the Project FEDER
- Portuguese Foundation for Science and Technology (FCT) [PTDC/FIS-NAN/3668/2014, UID/FIS/04650/2013]
- European Commission through the Project COMPETE
- European Commission through the Project PORTUGAL
- Fundação para a Ciência e a Tecnologia [PTDC/FIS-NAN/3668/2014] Funding Source: FCT
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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 analyzed 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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