|
ИСТИНА |
Войти в систему Регистрация |
ИСТИНА ИНХС РАН |
||
Role of intermolecular charge delocalization and its dimensionality in efficient band-like electron transport in crystalline 2,5-difluoro-7,7,8,8-tetracyanoquinodimethane (F2-TCNQ)статья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 16 ноября 2017 г.
- Автор: Sosorev Andrey Yu
- Журнал: Physical Chemistry Chemical Physics
- Том: 19
- Год издания: 2017
- Издательство: Royal Society of Chemistry
- Местоположение издательства: United Kingdom
- Первая страница: 25478
- Последняя страница: 25486
- DOI: 10.1039/c7cp04357k
- Аннотация: Theoretical understanding of charge transport in organic semiconductors is exclusively important for organic electronics, but still remains a subject of debates. Recently discovered record-high band-like electron mobility in single crystals of 2,5-difluoro-7,7,8,8-tetracyanoquinodimethane (F2-TCNQ) is challenging from the theoretical viewpoint. First, very small size of F2-TCNQ molecule implies high reorganization energy that seems incompatible with efficient charge transport. Second, it is not clear why the crystals of a similar compound, 7,7,8,8-tetracyanoquinodimethane (TCNQ), shows inefficient hopping electron transport mechanism. To address these issues, we apply DFT and QM/MM calculation to the Fn-TCNQ (n=0,2,4) crystal series. We show that multidimensional intermolecular charge delocalization is of key importance for efficient charge transport in materials consisting of the small-sized molecules, and commonly used guidelines for the search of high-mobility organic semiconductors are to be corrected.
- Добавил в систему: Сосорев Андрей Юрьевич