Exploring the Optical, Structural and Electronic Properties of a Two-Dimensional GaSe/C 2 N van der Waals Heterostructur
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https://doi.org/10.1007/s11664-020-08606-9 Ó 2020 The Minerals, Metals & Materials Society
ORIGINAL RESEARCH ARTICLE
Exploring the Optical, Structural and Electronic Properties of a Two-Dimensional GaSe/C2N van der Waals Heterostructure As a Photovoltaic Cell: A Computational Investigation SEISO EMMANUEL TSOEU ,1 FRANCIS OPOKU and PENNY POOMANI GOVENDER 1,3
,1,2
1.—Department of Chemical Sciences (Formerly Department of Applied Chemistry), University of Johannesburg, P. O. Box 17011Doornfontein Campus, Johannesburg 2028, South Africa. 2.—e-mail: [email protected]. 3.—e-mail: [email protected]
The design of van der Waals (vdWs) heterostructures are of novel great importance to boosting the efficiency of photovoltaic devices. Herein, we propose first-principles hybrid density functional theory calculations for a twodimensional gallium selenide/carbon-nitride (GaSe/C2N) vdWs heterostructure by investigating its photovoltaic performance, electronic and optical properties. The results show that the GaSe/C2N heterostructure is a type-II band alignment with an electronic direct band of 1.357 eV. The work function of the GaSe/C2N heterostructure is lower than that of a C2N sheet, which indicates that less energy will be required during the electron transfer. The GaSe/C2N vdWs heterostructure has a strong light absorption in the visible region. The energy conversion efficiency of the GaSe/C2N vdWs heterostructure exhibits a power conversion efficiency of 21.2%. These theoretical results predict that the GaSe/C2N vdWs heterostructure is a promising material in a high-performance photovoltaic application. Key words: First-principles calculations, photovoltaic cell, type-II heterostructure, C2N, the power conversion efficiency
INTRODUCTION Recently, photovoltaic generation has attracted much attention in energy emissions reduction and energy saving.1 Photovoltaic generation assists in the recent increased demand for electrical energy as well as electrified cooling, heating and transport, so it has sound compensations for achieving the sustainability goals of energy policy at a very low costs.2 Because of the latest technological improvements and strategies, photovoltaic generation has had great advanced growth worldwide.3,4 It has gradually increased installation of about 110 GW in 20164 and it is expected to reach 400 GW by 2030.5
(Received September 22, 2020; accepted November 3, 2020)
This indicates that there is a fast development for photovoltaic generation for future use. The economic value of photovoltaic generation is also recognised worldwide and has rapidly grown in energy-saving and toxic gas emission reduction.6 Recently, hybrid inorganic–organic two-dimensional (2D) materials have shown very good properties for harvesting high-efficiency visible light for photovoltaic generation, with advantages such as high electronic mobility,7 tunable bandgap8 and large visible light absorption coefficients.9 The power conversion efficiency (PCE) of photovoltaic cells (PVs) has been reported to be increased from 3.8%
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