Abstract
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 two-dimensional 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.
Original language | English |
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Pages (from-to) | 620-628 |
Number of pages | 9 |
Journal | Journal of Electronic Materials |
Volume | 50 |
Issue number | 2 |
DOIs | |
Publication status | Published - Feb 2021 |
Keywords
- CN
- First-principles calculations
- photovoltaic cell
- the power conversion efficiency
- type-II heterostructure
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Electrical and Electronic Engineering
- Materials Chemistry