Work

Study of the band alignment at the CZTS/ZrS2 interface based on first-principles calculation

Year: 2024

Type: conference-paper

Abstract: To explore whether ZrS2 monolayer has the potential to become a buffer layer material for Cu2ZnSnS4 (CZTS) solar cells, the band arrangement of CZTS/ZrS2 heterojunction was predicted using density functional theory(DFT) first principles. In this paper, the hybrid functional HSE06 is used in all processes. The calculated results reveal a Type III band alignment at the CZTS/ZrS2 heterojunction interface, with the maximum valence band (VBM) of CZTS positioned 1.67 eV higher than the minimum conduction value (CBM) of ZrS2. The results indicate that the CZTS/ZrS2 interface may not be well-suited for utilization in solar cells, pointing towards potential areas for further investigation.

Source: Journal of Physics Conference Series

DOI: 10.1088/1742-6596/2842/1/012006

Author: Haoning Li

Institution: Kunming University

Language: English

Topic: Chalcogenide Semiconductor Thin Films

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

SDG: Affordable and clean energy

Open Access status: diamond

OpenAlex ID: W4402746646

FWCI:

Cites: 7

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Related to: 10