First-principle study on electronic structure and optical properties of GaN nanowires with different cross-sections
| Autor: | Honggang Wang, Yike Kong, Mei-Shan Wang, Sihao Xia, Lei Liu |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Materials science
business.industry Band gap Nanowire Statistical and Nonlinear Physics Gallium nitride 02 engineering and technology Dielectric Electronic structure 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Pseudopotential chemistry.chemical_compound chemistry 0103 physical sciences Density of states Optoelectronics 010306 general physics 0210 nano-technology Electronic band structure business |
| Zdroj: | International Journal of Modern Physics B. 30:1650136 |
| ISSN: | 1793-6578 0217-9792 |
| Popis: | This paper explores the properties of intrinsic gallium nitride (GaN) nanowires (NWs) in terms of formation energy, band structure, density of state (DOS) and optical properties with plane-wave ultrasoft pseudopotential method based on first-principles. Results show that after relaxation, N atoms of the outer layers move outwards, while Ga atoms move inwards, and the relaxation of surface atomic structure appears less obvious with the increasing cross-sectional area. Comparing different cross-sections of GaN NWs, it is found that the formation energy decreases and the stability goes stronger with the increasing size. With the increasing cross-section, the bandgap is decreased. Moreover, through comparative investigation in optical properties between GaN NWs and bulk GaN, a valuable phenomenom is found that the static dielectric constants of GaN NWs are notably lower, which contributes remarkably to the excellent absorbing performance of GaN NWs. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|