First principles examination of electronic structure and optical features of 4H-GaN1−xPx polytype alloys. (April 2018)

• Record Type: Journal Article
• Authors: Laref, A.; Hussain, Z.; Laref, S.; Yang, J.T.; Xiong, Y.C.; Luo, S.J.
• Is Part Of: Journal of physics and chemistry of solids. Volume 115(2018)
• Page Start: 355
• Page End: 372
• Publication Date: 2018-04
• Subjects: III–V phosphide and nitride semiconductors -- Opto-electronic properties -- Engineering of band gap -- Photovoltaic materials; Solids -- Periodicals; Solides -- Périodiques; Solids; Periodicals; 530.41
• DOI: 10.1016/j.jpcs.2017.12.002
• Languages: English
• ISSNs: 0022-3697

Abstract

Abstract: By using first-principles calculations, we compute the electronic band structures and typical aspects of the optical spectra of hexagonally structured GaN1−x Px alloys. Although a type III–V semiconductor, GaP commonly possesses a zinc-blende structure with an indirect band gap; as such, it may additionally form hexagonal polytypes under specific growth conditions. The electronic structures and optical properties are calculated by combining a non-nitride III–V semiconductor and a nitride III–V semiconductor, as GaP and GaN crystallizing in a 4H polytype, with the N composition ranging between x = 0–1. For all studied materials, the energy gap is found to be direct. The optical properties of the hexagonal materials may illustrate the strong polarization dependence owing to the crystalline anisotropy. This investigation for GaN1−x Px alloys is anticipated to supply paramount information for applications in the visible/ultraviolet spectral regions. At a specific concentration, x, these alloys would be exclusively appealing candidates for solar-cell applications. Graphical abstract: Image 1 Highlights: The electronic structures and optical spectra of hexagonal structured GaN1-x Px alloys are analyzed. Meanwhile GaP compound crystallizes in a zinc-blende structure with indirect band gap, it could alter its band to direct one in hexagonal structure. For all investigated 4H-GaN1-x Px alloys, the energy gap procures a direct transition. The optical aspects of these hexagonal materials exhibit a strong anisotropy polarization dependency on crystal. This scrutiny for GaN1-x Px alloys may support future applications in the visible/ultraviolet spectral region. At a special x composition, these alloys would be valuable candidates for solar cell applications.