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Hybrid halide perovskites exhibit nearly 20% power conversion efficiency, butthe origin of their high efficiency is still unknown. Here, we compute theshift current, a dominant mechanism of bulk photovoltaic (PV) effect forferroelectric photovoltaics, in CH$_3$NH$_3$PbI$_3$ andCH$_3$NH$_3$PbI$_{3-x}$Cl$_{x}$ from first principles. We find that thesematerials give approximately three times larger shift current PV response tonear-IR and visible light than the prototypical ferroelectric photovoltaicBiFeO$_3$. The molecular orientations of CH$_3$NH$_3^{+}$ can strongly affectthe corresponding PbI$_3$ inorganic frame so as to alter the magnitude of theshift current response. Specifically, configurations with dipole momentsaligned in parallel distort the inorganic PbI$_3$ frame more significantly thanconfigurations with near net zero dipole, yielding a larger shift currentresponse. Furthermore, we explore the effect of Cl substitution on shiftcurrent, and find that Cl substitution at the equatorial site induces a largerresponse than does substitution at the apical site.

First-principles calculation of bulk photovoltaic effect in CH$_3$NH$_3$PbI$_3$ and CH$_3$NH$_3$PbI$_{3-x}$Cl$_{x}$