First-principles design of g-C3N4/HfSSe heterojunctions for optoelectronic applications

Yuliang Mao; Zhiwei Zhang; Xing Zhou

doi:10.1088/1361-648X/acdb23

First-principles design of g-C₃N₄/HfSSe heterojunctions for optoelectronic applications

J Phys Condens Matter. 2023 Jun 12;35(36). doi: 10.1088/1361-648X/acdb23.

Authors

Yuliang Mao¹, Zhiwei Zhang¹, Xing Zhou¹

Affiliation

¹ Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronics, Xiangtan University, Hunan 411105, People's Republic of China.

PMID: 37267993
DOI: 10.1088/1361-648X/acdb23

Abstract

Based on first-principles calculations, the structure, electronic and optical properties of g-C₃N₄/HfSSe heterojunctions have been systematically explored. We prove the stability of two heterojunctions by comparing the binding energies from six different stacking heterojunctions, which name are g-C₃N₄/SHfSe heterojunction and g-C₃N₄/SeHfS heterojunction, respectively. It is shown that both heterojunctions behave direct band gaps with type II band alignment. The charge is rearranged at the interface after the heterojunctions are formed, which results in the formation of the built-in electric field. In the ultraviolet, visible and near-infrared regions, excellent light absorption is found in g-C₃N₄/HfSSe heterojunctions.

Keywords: built-in electric field; first-principles; g-C3N4/HfSSe heterojunction; type-II band alignment.