JOURNAL ARTICLE
RESEARCH SUPPORT, NON-U.S. GOV'T
Add like
Add dislike
Add to saved papers

Unique Trapped Dimer State of the Photogenerated Hole in Hybrid Orthorhombic CH 3 NH 3 PbI 3 Perovskite: Identification, Origin, and Implications.

Nano Letters 2017 December 14
Revealing the innate character and transport of the photogenerated hole is essential to boost the high photovoltaic performance in the lead-based organohalide perovskite. However, knowledge at the atomic level is currently very limited. In this work, we systematically investigate the properties of the photogenerated hole in the orthorhombic CH3 NH3 PbI3 using hybrid functional PBE0 calculations with spin-orbit coupling included. An unexpected trapping state of the hole, localized as I2 - (I dimer), is uncovered, which was never reported in photovoltaic materials. It is shown that this localized configuration is energetically more favorable than that of the delocalized hole state by 191 meV and that it can highly promote the diffusion of the hole with an energy barrier as low as 131 meV. Furthermore, the origin of I dimer formation upon trapping of the hole is rationalized in terms of electronic and geometric effects, and a good linear correlation is found between the hole trapping capacity and the accompanying structural deformation in CH3 NH3 PbX3 (X = Cl, Br, and I). It is demonstrated that good CH3 NH3 PbX3 materials for the hole diffusion should have small structural deformation energy and weak hole trapping capacity, which may facilitate the rational screening of superior photovoltaic perovskites.

Full text links

We have located links that may give you full text access.
Can't access the paper?
Try logging in through your university/institutional subscription. For a smoother one-click institutional access experience, please use our mobile app.

For the best experience, use the Read mobile app

Mobile app image

Get seemless 1-tap access through your institution/university

For the best experience, use the Read mobile app

All material on this website is protected by copyright, Copyright © 1994-2024 by WebMD LLC.
This website also contains material copyrighted by 3rd parties.

By using this service, you agree to our terms of use and privacy policy.

Your Privacy Choices Toggle icon

You can now claim free CME credits for this literature searchClaim now

Get seemless 1-tap access through your institution/university

For the best experience, use the Read mobile app