Hybrid perovskites for photovoltaics: Insights from first principles

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Abstract
The methylammonium lead iodide perovskites at the core of recently proposed solar cells with exceptionally large quantum conversion efficiency are studied by first-principles methods. Large absorption coefficients (0.03\char21{}0.04 nm${}^{$-${}1}$ for wavelength $$\sim${}$500 nm) and small effective masses suited for both $n$-type and $p$-type transport are obtained as a consequence of their peculiar structural and electronic characteristics. In particular, the presence of a direct gap between highly dispersed Pb(6$s$)-I($5p$) valence bands and Pb($6p$) conduction bands is the key ingredient at the basis of their excellent performance in photovoltaic applications.

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