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, Francis Opoku, Penny Poomani Govender

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

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 languageEnglish
Pages (from-to)620-628
Number of pages9
JournalJournal of Electronic Materials
Volume50
Issue number2
DOIs
Publication statusPublished - 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

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