Releasing the hidden shift current in the TTF-CA organic molecular solid via symmetry lowering
Cited 0 times inCited 0 times in
- Releasing the hidden shift current in the TTF-CA organic molecular solid via symmetry lowering
- Kim, Bumseop; Kim, Jeongwoo; Shin, Dongbin; Choi, Min; Lee, Jun Hee; Park, Noejung
- Issue Date
- Nature Publishing Group
- NPJ COMPUTATIONAL MATERIALS, v.6, pp.6
- Bulk photovoltaic effect, characterized by an excitation-driven unbiased spontaneous photocurrent, has attracted substantial attention mainly due to its potential for harvesting solar energy. Here, we investigate the photovoltaic characteristics of organic molecular solids and focus on the association between the photocurrent and the crystal symmetry in the exemplary case of tetrathiafulvalene-p-chloranil. We perform comprehensive first-principles calculations, including direct evaluations of the excited-state current via real-time propagations of the time-dependent density functional theory. We find that the charge shifting in the low-temperature phase is mainly driven by the intrachain ferroelectricity, which gives rise to a photocurrent not only in the visible-light range but also near the band-edge infrared region. The shift current that is locked in the symmetry of the high-temperature phase can be released by introducing a potential asymmetry. We suggest that organic molecular solids can be exploited via appropriate engineering to lower the symmetry, aiming at room-temperature photovoltaics.
- Appears in Collections:
- SNS_Journal Papers
- Files in This Item:
- There are no files associated with this item.
can give you direct access to the published full text of this article. (UNISTARs only)
Show full item record
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.