Tuning the Properties of Tetracene‐Based Nanoribbons by Fluorination and N‐Doping

U Younis, I Muhammad, Y Kawazoe, Q Sun - ChemPhysChem, 2019 - Wiley Online Library
U Younis, I Muhammad, Y Kawazoe, Q Sun
ChemPhysChem, 2019Wiley Online Library
The structural stabilities and electronic properties are studied for the recently synthesized
one‐dimensional (1‐D) tetracene‐based nanoribbons with four‐membered rings by using
first‐principles calculation. All three configurations (named as straight, zigzag, and armchair)
are stable and exhibit an indirect band gap of 1.46, 0.73, and 0.32 eV, respectively. The
band gaps can be effectively tuned by substituting hydrogen with fluorine atoms and by
doping with nitrogen atoms. Substituting hydrogen with fluorine atoms leads to gradual …
Abstract
The structural stabilities and electronic properties are studied for the recently synthesized one‐dimensional (1‐D) tetracene‐based nanoribbons with four‐membered rings by using first‐principles calculation. All three configurations (named as straight, zigzag, and armchair) are stable and exhibit an indirect band gap of 1.46, 0.73, and 0.32 eV, respectively. The band gaps can be effectively tuned by substituting hydrogen with fluorine atoms and by doping with nitrogen atoms. Substituting hydrogen with fluorine atoms leads to gradual decrease of the electronic band gaps of all configurations. Nitrogen doping changes the band gap from indirect to direct, displaying flexibility of tuning the band structure.
Wiley Online Library
以上显示的是最相近的搜索结果。 查看全部搜索结果