用于先进光电子应用的GaN-VHC(H = Cl,Br;C = Se,Te)范德华异质结构的第一性原理设计

First-principles design of GaN-VHC (H = Cl, Br; C = Se, Te) van der Waals heterostructures for advanced optoelectronic applications.

作者信息

Ahmad Sheraz, Ullah Shah Saleem, Ud Din Haleem, Piyanzina Irina, Nguyen Cuong Q

机构信息

School of Materials Science and Engineering, Nankai University Tianjin China.

Department of Physics, Hazara University Mansehra Pakistan.

出版信息

RSC Adv. 2025 Apr 23;15(17):13076-13085. doi: 10.1039/d4ra08190k. eCollection 2025 Apr 22.

Abstract

In this study, we examine the structural, optoelectronic, and photocatalytic properties of GaN-based van der Waals heterostructures (vdWHs) that incorporate halogens (Cl, Br) and chalcogens (Se, Te). Using first-principles calculations based on density functional theory, we analyze six different stacking configurations of these heterostructures. Our results show that the GaN-VHC vdWHs (where H = Cl, Br and C = Se, Te) are both dynamically and energetically stable. For solar cell applications, the GaN-VHSe heterostructures exhibit a direct type-I band alignment, while the GaN-VHTe structures show an indirect type-I band alignment. All GaN-VHC heterostructures display strong optical peaks across the visible, infrared, and ultraviolet regions, highlighting their potential for optoelectronic applications. We investigated the photocatalytic potential of these heterostructures and found that GaN-VClSe performs water splitting at pH = 0. While model I and model II can facilitate water splitting, and mainly support reduction at pH = 0 and oxidation at pH = 7. However, their type-I band alignment inherently limits overall photocatalytic activity.

摘要

在本研究中,我们研究了包含卤素(Cl、Br)和硫族元素(Se、Te)的氮化镓基范德华异质结构(vdWHs)的结构、光电和光催化性质。基于密度泛函理论进行第一性原理计算,我们分析了这些异质结构的六种不同堆叠构型。我们的结果表明,GaN-VHC vdWHs(其中H = Cl、Br且C = Se、Te)在动力学和能量上都是稳定的。对于太阳能电池应用,GaN-VHSe异质结构呈现直接的I型能带排列,而GaN-VHTe结构呈现间接的I型能带排列。所有GaN-VHC异质结构在可见光、红外和紫外区域均显示出强烈的光学峰,突出了它们在光电应用方面的潜力。我们研究了这些异质结构的光催化潜力,发现GaN-VClSe在pH = 0时进行水分解。虽然模型I和模型II可以促进水分解,且主要支持在pH = 0时的还原和在pH = 7时的氧化。然而,它们的I型能带排列本质上限制了整体光催化活性。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3b41/12016790/e2dcb448f6bf/d4ra08190k-f1.jpg

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