Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 6, Issue 21, Pages 4371-4378Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.5b01797
Keywords
-
Categories
Funding
- US ONR [N00014-14-1-0761, N00014-12-1-1033]
- Roy & Diana Vagelos Scholars Program in the Molecular Life Sciences
- DOE [DE-FG02-07ER15920]
- NSF [CBET-1159736, CMMI-1334241]
- Carnegie Institution for Science
Ask authors/readers for more resources
The instability of organometal halide perovskites when in contact with water is a serious challenge to their feasibility as solar cell materials. Although studies of moisture exposure have been conducted, an atomistic understanding of the degradation mechanism is required. Toward this goal, we study the interaction of water with the (001) surfaces of CH3NH3PbI3 under low and high water concentrations using density functional theory. We find that water adsorption is heavily influenced by the orientation of the methylammonium cations close to the surface. We demonstrate that, depending on methylammonium orientation, the water molecule can infiltrate into the hollow site of the surface and get trapped. Controlling dipole orientation via poling or interfacial engineering could thus enhance its moisture stability. No direct reaction between the water and methylammonium molecules is seen. Furthermore, calculations with an implicit solvation model indicate that a higher water concentration may facilitate degradation through increased lattice distortion.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available