Speaker
Mr
Ibrahim Omer Abdallah Ali
(The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, Johannesburg, Wits 2050, South Africa.)
Description
Organic-inorganic halide perovskites have recently emerged as promising candidates for low cost, high-efficiency solar cells. In this work, the electronic and optical properties of the lead-free hybrid halide perovskite CH3NH3SnI3 as a solar cell absorber has been investigated using first-principles density functional theory calculations and many body perturbation theory. Our calculated electronic band gaps are 0.77, 1.23 and 1.40 eV using the Perdew, Burke and Ernzerhof, the modified Becke-Johnson and the hybrid functional HSE06, respectively. CH3NH3SnI3 has been reported to have a band gap of 1.21 and 1.35 eV depending on the preparation method. Our calculated band gap using the modified Becke-Johnson and hybrid functional HSE06 agree well with experimental results. The investigated compound
(CH3NH3SnI3) is found to be a direct band gap semiconductor with fundamental band gap (1.44 eV). In order to obtain optical spectra, we carried out Bethe-Salpeter equation calculations on top of non-self-consistent G0W0 calculations. Our calculated band gap using Bethe-Salpeter equation calculations is 1.22 eV, within the experimentally reported range, confirming that CH3NH3SnI3 has potential as a solar cell absorber.
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Daniel P. Joubert, The University of the Witwatersrand, daniel.joubert2@wits.ac.za
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Primary author
Mr
Ibrahim Omer Abdallah Ali
(The National Institute for Theoretical Physics, School of Physics and Mandelstam Institute for Theoretical Physics, University of the Witwatersrand, Johannesburg, Wits 2050, South Africa.)
Co-authors
Prof.
Daniel Joubert
(School of Physics, University of the Witwatersrand)
Dr
MOHAMMED SULEIMAN
(Department of Basic Sciences, Imam Abdulrahman Bin Faisal University, P. 0. Box 1982, Dammam, KSA)
