@article { ISI:000387309300001,
	title = {Establishing the limits of efficiency of perovskite solar cells from first principles modeling},
	journal = {SCIENTIFIC REPORTS},
	volume = {6},
	year = {2016},
	month = {NOV 8},
	abstract = {The recent surge in research on metal-halide-perovskite solar cells has led to a seven-fold increase of efficiency, from similar to 3\% in early devices to over 22\% in research prototypes. Oft-cited reasons for this increase are: (i) a carrier diffusion length reaching hundreds of microns; (ii) a low exciton binding energy; and (iii) a high optical absorption coefficient. These hybrid organic-inorganic materials span a large chemical space with the perovskite structure. Here, using first-principles calculations and thermodynamic modelling, we establish that, given the range of band-gaps of the metal-halide-perovskites, the theoretical maximum efficiency limit is in the range of similar to 25-27\%. Our conclusions are based on the effect of level alignment between the perovskite absorber layer and carrier-transporting materials on the performance of the solar cell as a whole. Our results provide a useful framework for experimental searches toward more efficient devices.},
	issn = {2045-2322},
	doi = {10.1038/srep36108},
	author = {Granas, Oscar and Dmitry Vinichenko and Efthimios Kaxiras}
}
