DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties
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ORIGINAL PAPER
DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group –COOH Crevain Souop Tala Foadin 1 & Fridolin Tchangnwa Nya 1 Jeanet Conradie 4 & Jean Marie Ndjaka 5
&
Geh Wilson Ejuh 2,3 & Alhadji Malloum 1,4 &
Received: 26 May 2020 / Accepted: 28 October 2020 # Springer-Verlag GmbH Germany, part of Springer Nature 2020
Abstract In this work, we propose a modified model of graphene oxide nanosheet (GON), based on the Lerf-Klinowski model, through which we attach a carboxyl group (GON-COOH) to the non-equivalent C atom of coronene-based graphene oxide with formation of sp3-like orbital bond. Beryllium, boron, nitrogen, oxygen, and fluorine atoms are integrated into the GON at identical sites in order to study their impact on the physical and chemical properties of GON. Our aim is to propose new efficient materials for applications in optoelectronics and nonlinear optics (NLO). Chemical reactivity and structural, optical, and nonlinear optical properties of GON and its derivatives GON-X (X: Be, B, N, O, and F atoms) were investigated by using the density functional theory (DFT) at the B3LYP-D3/6-31+G(d,p) level of theory. According to the results obtained, the binding energy per atom of GON compound decreases slightly with addition of atoms of the second period elements of the periodic table. The GON-F compound exhibits the smallest value of gap energy compared to other studied compounds and can then be considered a proficient candidate for photovoltaic applications. In regard to NLO properties, we found that the studied models of GON compound theoretically exhibit a larger value of the first static hyperpolarizability than urea, the reference compound for NLO properties. Keywords Graphene oxide nanosheets . X-doped graphene oxide nanosheets . Electronic . Optoelectronic . Nonlinear optical . Non-equivalent atoms
Introduction Since the experimental isolation of graphene by Geim et al. in 2004 [1], the two-dimensional (2D) hexagon of the network of
* Fridolin Tchangnwa Nya [email protected] 1
Materials Science Laboratory, Department of Physics, Faculty of Science, University of Maroua, P.O. Box 814, Maroua, Cameroon
2
Department of Electrical and Electronic Engineering, National Higher Polytechnic Institute, University of Bamenda, P. O. Box 39, Bambili, Cameroon
3
Department of General and Scientific Studies, IUT-FV Bandjoun, University of Dschang, P.O. Box 134, Bandjoun, Cameroon
4
Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein 9300, South Africa
5
Department of Physics, Faculty of Science, University of Yaoundé I, P.O. Box 812, Yaounde, Cameroon
carbon atoms derived from graphite material has received worldwide research attention. 2D nanostructures have been identified as potential building blocks for gas sensors [2], high density data storage devices [3], and nanoelectronics [4]. Graphene is among the most promising nanomaterials for
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