TY - JOUR
T1 - Poly(9-Vinylcarbazole)/Graphene Nanoheterostructure Interfaces
T2 - Ab Initio Dynamics Studies for Photovoltaic and Optoelectronic Applications
AU - Elloh, Van Wellington
AU - Gebreyesus, Gebremedhn
AU - Kan-Dapaah, Kwabena
AU - Boadu, Edwin Okoampa
AU - Abavare, Eric Kwabena Kyeh
AU - Anderson, David Ebo
AU - Abbeyquaye, Daniel
AU - Arhin, Isaac
AU - Ofosuhene, Felix Djan
AU - Mishra, Abhishek Kumar
AU - Dodoo-Arhin, David
AU - Yaya, Abu
N1 - Publisher Copyright:
© 2022 by the authors.
PY - 2023
Y1 - 2023
N2 - Polymer photovoltaics have great technological potential as an alternative source of electrical energy. The demand for inexpensive, renewable energy sources drives new approaches to produce low-cost polymer solar cells. In the last decade, the development of these solar cells has progressed rapidly. One of the limiting parameters of these polymer photovoltaics is the mismatch between their absorption spectrum and the terrestrial solar spectrum. Using low-band-gap polymers is a viable method to expand the absorption spectrum of solar cells and increase their efficiency. We report first-principles calculations on the binding of Poly(9-vinylcarbazole), PVK, to graphene. Considering the different relative orientations of the subsystems, our calculations predict reasonable binding energies, demonstrating interactions between the polymer and graphene. The band gap value we have calculated in this work is low enough to make the nanoheterostructure exceedingly promising for photovoltaic applications.
AB - Polymer photovoltaics have great technological potential as an alternative source of electrical energy. The demand for inexpensive, renewable energy sources drives new approaches to produce low-cost polymer solar cells. In the last decade, the development of these solar cells has progressed rapidly. One of the limiting parameters of these polymer photovoltaics is the mismatch between their absorption spectrum and the terrestrial solar spectrum. Using low-band-gap polymers is a viable method to expand the absorption spectrum of solar cells and increase their efficiency. We report first-principles calculations on the binding of Poly(9-vinylcarbazole), PVK, to graphene. Considering the different relative orientations of the subsystems, our calculations predict reasonable binding energies, demonstrating interactions between the polymer and graphene. The band gap value we have calculated in this work is low enough to make the nanoheterostructure exceedingly promising for photovoltaic applications.
KW - DFT
KW - GGA-PBE
KW - LDA-PZ
KW - PVK
KW - interfaces
KW - nanoheterostructure
KW - optoelectronics
KW - organic photovoltaic
UR - http://www.scopus.com/inward/record.url?scp=85141103192&partnerID=8YFLogxK
U2 - 10.33263/BRIAC134.399
DO - 10.33263/BRIAC134.399
M3 - Article
AN - SCOPUS:85141103192
SN - 2069-5837
VL - 13
JO - Biointerface Research in Applied Chemistry
JF - Biointerface Research in Applied Chemistry
IS - 4
M1 - 399
ER -