TY - JOUR
T1 - Bandgap calculations and trends of organometal halide perovskites
AU - Castelli, Ivano Eligio
AU - García Lastra, Juan Maria
AU - Thygesen, Kristian Sommer
AU - Jacobsen, Karsten Wedel
PY - 2014
Y1 - 2014
N2 - Energy production from the Sun requires a stable efficient light absorber. Promising candidates in this respect are organometal perovskites (ABX3), which have been intensely investigated during the last years. Here, we have performed electronic structure calculations of 240 perovskites composed of Cs, CH3NH3, and HC(NH2)2 as A-cation, Sn and Pb as B-ion, and a combination of Cl, Br, and I as anions. The calculated gaps span over a region from 0.5 to 5.0 eV. In addition, the trends over bandgaps have been investigated: the bandgap increases with an increase of the electronegativities of the constituent species, while it reduces with an increase of the lattice constants of the system.
AB - Energy production from the Sun requires a stable efficient light absorber. Promising candidates in this respect are organometal perovskites (ABX3), which have been intensely investigated during the last years. Here, we have performed electronic structure calculations of 240 perovskites composed of Cs, CH3NH3, and HC(NH2)2 as A-cation, Sn and Pb as B-ion, and a combination of Cl, Br, and I as anions. The calculated gaps span over a region from 0.5 to 5.0 eV. In addition, the trends over bandgaps have been investigated: the bandgap increases with an increase of the electronegativities of the constituent species, while it reduces with an increase of the lattice constants of the system.
U2 - 10.1063/1.4893495
DO - 10.1063/1.4893495
M3 - Journal article
SN - 2166-532X
VL - 2
JO - A P L Materials
JF - A P L Materials
IS - 8
M1 - 081514
ER -