Exploring the electronic and optical properties of g-C3N4/HfN2 Nanoheterojunctions: A novel semiconductor for optoelectronic applications

Hybrid Advances Pub Date : 2025-06-10 DOI:10.1016/j.hybadv.2025.100516

V.W. Elloh , I. Arhin , D.F. Ofosuhene , D.E. Anderson , D. Abbeyquaye , A. Yaya , Eric K.K. Abavare

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Abstract

In this study, we report a novel van der Waals heterojunction composed of g-C₃N₄ and HfN₂, hypothesizing that the combination of these materials into a nanoheterojunction can yield synergistic enhancements in charge carrier dynamics, band alignment, and optoelectronic behaviour. Using hybrid-functional DFT (HSE06) and DFPT calculations, this study systematically explores the electronic, optical, and phonon properties of the g-C₃N₄/HfN₂ nanoheterostructure. The results demonstrate that the heterojunction exhibits a stable structure with a desirable indirect bandgap of 1.697 eV, high visible-light absorption, favourable band edge positions for photocatalytic water splitting, and reduced electron-hole recombination as evidenced by charge density difference and DOS analyses. Phonon spectrum analysis confirms dynamic stability, while the optical spectra indicate isotropic absorption—an essential feature for practical device integration.

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探索g-C3N4/HfN2纳米异质结的电子和光学性质：一种新型光电应用半导体

在这项研究中，我们报道了一种由g-C3N4和HfN2组成的新型范德华异质结，并假设这些材料组合成纳米异质结可以在载流子动力学、带取向和光电子行为方面产生协同增强。利用混合泛函DFT （HSE06）和DFPT计算，本研究系统地探讨了g-C3N4/HfN2纳米异质结构的电子、光学和声子性质。结果表明，该异质结具有稳定的结构，具有理想的1.697 eV间接带隙，高可见光吸收，有利于光催化水分解的带边位置，并且电荷密度差和DOS分析证明了电子-空穴复合的减少。声子光谱分析证实了动态稳定性，而光谱则表明各向同性吸收-这是实际设备集成的基本特征。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Hybrid Advances

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