Guidelines and diagnostics for charge carrier tuning in thiophene-based wires.
Phys Chem Chem Phys
; 19(34): 23254-23259, 2017 Aug 30.
Article
in En
| MEDLINE
| ID: mdl-28825751
ABSTRACT
Reported experimental trends in charge carrier tuning in single molecule junctions of oligothiophene-based wires are rationalized by means of frontier molecular orbital theory. The length and substituent effects on the energy levels of the frontier orbitals have been shown to translate to the computed transmission spectra - with a caveat of the role of the linker group. The resulting transport (charge carrier) type - n- (electrons) or p- (holes) - is easily identifiable from the in silico charge transfer trends.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Type of study:
Diagnostic_studies
/
Guideline
Language:
En
Journal:
Phys Chem Chem Phys
Journal subject:
BIOFISICA
/
QUIMICA
Year:
2017
Document type:
Article
Affiliation country: