Theoretical study on optoelectronic properties of Ga0.75Al0.25N (001) reconstruction surfaces

• Published in: Applied surface science 2013-12, Vol.287, p.1-7
• Main Authors: Yang, Mingzhu, Chang, Benkang, Guo, Jing, Hao, Guanghui, Shi, Feng, Wang, Honggang, Wang, Meishan
• Format: Article
• Language: English
• Subjects: Band structure of solids; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Energy gaps (solid state); Exact sciences and technology; Optical properties; Optoelectronics; Photonic band gaps; Physics; Reconstruction; Reconstruction surfaces; Surface chemistry; Surface energy; Work function; Work functions
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2013.08.091

•We employ first principle to calculate two types of Ga0.75Al0.25N (001) reconstruction surfaces.•The work function values of (2×2) and c(2×2) reconstruction surfaces are 3.084eV and 3.431eV, respectively.•The Ga0.75Al0.25N c(2×2) reconstruction surface is more stable than the Ga0.75Al0.25N (2×2) reconstruction surface.•The absorption coefficients of the surfaces are smaller than that of the bulk. To research the electronic structure and optical properties of Ga0.75Al0.25N (001) (2×2) and c(2×2) reconstruction surfaces, two reconstruction surface models are built. The band structure, density of states, work function, surface energy, and optical properties of the two reconstruction surfaces are calculated based on first principles. Results show that c(2×2) reconstruction surface is more stable than (2×2) reconstruction surface. The work functions of the two reconstruction surfaces are 3.084eV and 3.431eV, respectively. The band gaps of the surfaces become small compared with the bulk, which show the surfaces own metal property. The absorption coefficients of the surfaces are smaller than that of the bulk.