TY - JOUR
T1 - Effect of water on the structural, optical, and hot-carrier cooling properties of the perovskite material masni 3
AU - Kachmar, Ali
AU - Berdiyorov, Golibjon
AU - Madjet, Mohamed El Amine
N1 - Publisher Copyright:
© 2019 American Chemical Society.
PY - 2019/2/21
Y1 - 2019/2/21
N2 - Understanding the stability, carrier transport, and relaxation of Sn-based hybrid perovskite CH 3 NH 3 SnI 3 is of high interest to develop lead-free perovskite solar cells. In this study, we perform first-principles and nonadiabatic ab initio molecular dynamics simulations to address the electronic and optical properties as well as hot-carrier relaxation dynamics of pristine CH 3 NH 3 SnI 3 and its monohydrated phase CH 3 NH 3 SnI 3 ·H 2 O. Our results show that the water molecules interact strongly with the organic part [CH 3 NH 3 ] + of the material by forming hydrogen bonding. They also interact with the inorganic lattice (mostly with iodide ions). Our study also indicates a profound effect of water molecules on the optical properties of the perovskite materials. For example, the water molecules reduce the absorption of the system mostly in the visible range of the solar spectrum. The presence of water molecules also leads to faster hot-carrier cooling and enhanced polarization of the material.
AB - Understanding the stability, carrier transport, and relaxation of Sn-based hybrid perovskite CH 3 NH 3 SnI 3 is of high interest to develop lead-free perovskite solar cells. In this study, we perform first-principles and nonadiabatic ab initio molecular dynamics simulations to address the electronic and optical properties as well as hot-carrier relaxation dynamics of pristine CH 3 NH 3 SnI 3 and its monohydrated phase CH 3 NH 3 SnI 3 ·H 2 O. Our results show that the water molecules interact strongly with the organic part [CH 3 NH 3 ] + of the material by forming hydrogen bonding. They also interact with the inorganic lattice (mostly with iodide ions). Our study also indicates a profound effect of water molecules on the optical properties of the perovskite materials. For example, the water molecules reduce the absorption of the system mostly in the visible range of the solar spectrum. The presence of water molecules also leads to faster hot-carrier cooling and enhanced polarization of the material.
UR - http://www.scopus.com/inward/record.url?scp=85062097071&partnerID=8YFLogxK
U2 - 10.1021/acs.jpcc.8b11651
DO - 10.1021/acs.jpcc.8b11651
M3 - Article
AN - SCOPUS:85062097071
SN - 1932-7447
VL - 123
SP - 4056
EP - 4063
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 7
ER -