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We address the role of Sn-substitution and Pb-vacancy (Pb-$Box$) in regulating stability and carrier concentration of CH$_3$NH$_3$Pb$_{1-X-Y}$Sn$_X$$Box_Y$I$_3$ perovskite using density functional theory, where the performance of the exchange-correlation functional is carefully analyzed, and validated w.r.t. available experimental results. We find the most stable configuration does not prefer any Pb at 50% concentration of Sn. However, the Pb-$Box$s become unfavourable above 250K due to the reduced linearity of Sn-I bonds. For n-type host the Sn substitution is more preferable than Pb-$Box$ formation, while for p-type host the trend is exactly opposite. The charge states of both Sn and Pb-$Box$ are found to be dependent on the Sn concentration, which in turn alters the perovskite from n-type to p-type with increasing $X$ ($>$0.5).
Hybrid halide perovskites exhibit nearly 20% power conversion efficiency, but the origin of their high efficiency is still unknown. Here, we compute the shift current, a dominant mechanism of bulk photovoltaic (PV) effect for ferroelectric photovolta
The demand for ever-increasing density of information storage and speed of manipulation boosts an intense search for new magnetic materials and novel ways of controlling the magnetic bit. Here, we report the synthesis of a ferromagnetic photovoltaic
The organic-inorganic lead halide perovskites are composed of organic molecules imbedded in an inorganic framework. The compounds with general formula CH$_{3}$NH$_{3}$PbX$_{3}$ (MAPbX$_{2}$) display large photovoltaic efficiencies for halogens $X$=Cl
Instability of perovskite photovoltaics is still a topic which is currently under intense debate, especially the role of water environment. Unraveling the mechanism of this instability is urgent to enable practical application of perovskite solar cel
We study the circular photogalvanic effect in the organometal halide perovskite solar cell absorber CH$_3$NH$_3$PbI$_3$. For crystal structures which lack inversion symmetry, the calculated photocurrent density is about $10^{-9}$ A/W, comparable to t