High hydrogen production in two-dimensional GaTe/ZnI2 type-II heterostructure for water splitting. (July 2023)

• Record Type: Journal Article
• Authors: Almayyali, Ali Obies Muhsen; Jappor, Hamad Rahman; Muhsen, Haider O.
• Is Part Of: Journal of physics and chemistry of solids. Volume 178(2023)
• Publication Date: 2023-07
• Subjects: GaTe/ZnI2 heterostructure -- Hydrogen energy -- Photocatalytic water splitting -- Type-II band Alignment -- Biaxial strain; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2023.111317
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: In this work, first-principles calculation was used to systematically examine the structural, electronic, and optical properties of the GaTe/ZnI2 heterostructure under the biaxial strain effect. The frequency-dependent phonon dispersion relations and molecular dynamics simulations demonstrated the kinetic and thermodynamic stability of this heterostructure. The results showed that the GaTe/ZnI2 heterostructure possesses an indirect energy band of about 1.768 eV/1.065 eV (HSE06/PBE) and has a type-Ⅱ band structure. In addition, results revealed that the GaTe/ZnI2 heterostructure has suitable band edge positions for redox reactions and could be a great photocatalyst for the splitting of water. Moreover, the optical properties were studied in the context of perpendicular field polarizations. Our calculations showed that this heterostructure has a high absorption coefficient reaching 4.5 × 10 4 cm −1 at 3.2 eV in visible light with the maximum value in the UV region. Overall, the electronic and optical properties of the heterostructure improved significantly. Our findings indicated that the GaTe/ZnI2 heterostructure can be used not only in photocatalysts but also in the photodetectors, gas sensors, and photovoltaic devices. Highlights: GaTe/ZnI2 heterostructure exhibits a type-II band structure. The heterostructure possesses outstanding optoelectronic characteristics. The GaTe/ZnI2 heterostructure can be ideal for water splitting. The GaTe/ZnI2 heterostructure has suitable band edge positions for redox reactions.