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

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 a

SUBMITTER: Ahmad S 

PROVIDER: S-EPMC12016790 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature