TY - JOUR
T1 - Theoretical insights into a potential lead-free hybrid perovskite
T2 - Substituting Pb2+ with Ge2+
AU - Sun, Ping Ping
AU - Li, Quan Song
AU - Yang, Li Na
AU - Li, Ze Sheng
N1 - Publisher Copyright:
© 2016 The Royal Society of Chemistry.
PY - 2016/1/21
Y1 - 2016/1/21
N2 - In recent years, perovskite solar cells have been considerably developed, however the lead in the absorber MAPbI3 is a potential threat to the environment. To explore potential alternatives, the structural and electronic properties of MAGeX3 (X = Cl, Br, I) were investigated using different density functional theory methods, including GGA-PBE, PBE-SOC, HSE06 and HSE-SOC. The results implied that MAGeI3 exhibits an analogous band gap, substantial stability, remarkable optical properties, and significant hole and electron conductive behavior compared with the so far widely used absorber MAPbI3. Moreover, the calculations revealed that the energy splitting resulting from the spin-orbit coupling is evident on Pb, moderate on Ge, I and Br, and negligible on Cl. Our work not only sheds some light on screening novel absorbers for perovskite solar cells but also deepens the understanding of these functional materials.
AB - In recent years, perovskite solar cells have been considerably developed, however the lead in the absorber MAPbI3 is a potential threat to the environment. To explore potential alternatives, the structural and electronic properties of MAGeX3 (X = Cl, Br, I) were investigated using different density functional theory methods, including GGA-PBE, PBE-SOC, HSE06 and HSE-SOC. The results implied that MAGeI3 exhibits an analogous band gap, substantial stability, remarkable optical properties, and significant hole and electron conductive behavior compared with the so far widely used absorber MAPbI3. Moreover, the calculations revealed that the energy splitting resulting from the spin-orbit coupling is evident on Pb, moderate on Ge, I and Br, and negligible on Cl. Our work not only sheds some light on screening novel absorbers for perovskite solar cells but also deepens the understanding of these functional materials.
UR - http://www.scopus.com/inward/record.url?scp=84954149713&partnerID=8YFLogxK
U2 - 10.1039/c5nr05337d
DO - 10.1039/c5nr05337d
M3 - Article
AN - SCOPUS:84954149713
SN - 2040-3364
VL - 8
SP - 1503
EP - 1512
JO - Nanoscale
JF - Nanoscale
IS - 3
ER -