Effect of metalation on some graphene nanoribbons for potential application as donor in organic photovoltaic cells
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Effect of metalation on some graphene nanoribbons for potential application as donor in organic photovoltaic cells E. Mainimo1, G. W. Ejuh2,3,*
, and J. M. B. Ndjaka1
1
Faculty of Science, Department of Physics, University of Yaoundé I, P.M.B 812, Yaoundé, Cameroon Department of Electrical and Electronic, Engineering, National Higher Polytechnic Institute, University of Bamenda, P. O. Box 39, Bambili, Cameroon 3 IUT-FV Bandjoun, Department of General and Scientific Studies, University of Dschang, P.M.B 134, Bandjoun, Cameroon 2
Received: 5 October 2020
ABSTRACT
Accepted: 15 October 2020
The present work is a systematic and theoretical study performed on three organometallic p-conjugated molecules based on graphene nanoribbons (GNRs) to act as potential donor material in organic photovoltaic cells, using the rhf, b3lyp and bpbe methods together with the 6–31 ? g(d,p) basis. Analysis is made on HOMO, LUMO, bandgap, reorganization energy, open circuit voltage, the driving force, and nonlinear optical properties. These organic photovoltaic properties are predicted with the aid of PCBM as modelled acceptor. Results reveal positive agreement with traditional classical and experimental organic values, presenting the fact that metalated GNRs may be used as an effective and potential donor of electron in organic Bulk Heterojunction solar cells, owing to its enhanced nonlinear and photovoltaic properties. The values obtained for the reorganization energy, driving force and nonlinear optical properties are promissory properties that may be directly implemented in the investigated photovoltaic material. The power conversion efficiency obtained for Rb-perylene is seen to be around the maximum current value for organic photovoltaic cell. Rb-perylene shows the best organic photovoltaic properties followed by k-azulene then k-phenanthrene. The methodological approach offered in this research might aid in computer assisted-design of OPV materials.
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Springer Science+Business
Media, LLC, part of Springer Nature 2020
1 Introduction Global demand for energy is steadily increasing, consequently the total world energy demand use will surge at a typical annual rate of 1.8% to reach 18.49
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https://doi.org/10.1007/s10854-020-04696-7
TW in 2030 [1]. The usage of environmental friendly eco material, is of critical concern in the assembly of systems for renewable energy applications. Incidentally, the search for organic photovoltaic (OPV) molecules for solar cells technological
J Mater Sci: Mater Electron
implementation, has become a subject of passionate research in the last years. The task of acquiring new renewable energy sources to fill the energy gap is daring with photovoltaic solar energy being a promising research avenue to fill the energy deficit. Nevertheless, harnessing solar energy into electrical energy at low cost is no easy job. By 2019, the world record for solar cell efficiency developed by National Renewable Energy Laboratory, Golden, Colorado, USA stood
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