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Tuning the Properties of Tetracene‐Based Nanoribbons by Fluorination and N‐Doping
Author(s) -
Younis Umer,
Muhammad Imran,
Kawazoe Yoshiyuki,
Sun Qiang
Publication year - 2019
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201900803
Subject(s) - tetracene , zigzag , doping , band gap , fluorine , materials science , electronic structure , electronic band structure , chemical physics , hydrogen , chemistry , nanotechnology , computational chemistry , optoelectronics , condensed matter physics , photochemistry , anthracene , organic chemistry , physics , geometry , mathematics , metallurgy
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.