摘要： The band structures of wurtzite GaN(α-GaN) are studied using the nearest and second-nearest neighbour semi-empirical tight-hinding method in sp³ s^* model. The calculated direct fundamental gap of α-GaN is 3.45 eV, which is in good agreement with the experimental data. The density of states and the imaginary pert of dielectric function (ε₂ (ω)) are evaluated to he in the regions - 10.0 - 12 eV and (1.0 - 10.0 eV, respectively. There are mainly three peaks at 6,4, 7,5, 8.4 eV, dominating the ε₂(ω) spectrum. The two components of the ε₂(ω) (i. e. ε_2xy(ω) and ε_2z(ω) ) are also calculated; and the real prat of dielectric function, reflectivity, absorption coefficient, and refractive index are all studied.

Abstract: The band structures of wurtzite GaN($\alpha$-GaN) are studied using the nearest and second-nearest neighbour semi-empirical tight-hinding method in sp³ s^* model. The calculated direct fundamental gap of $\alpha$-GaN is 3.45 eV, which is in good agreement with the experimental data. The density of states and the imaginary pert of dielectric function ($\varepsilon$₂ ($\omega$)) are evaluated to he in the regions - 10.0 - 12 eV and (1.0 - 10.0 eV, respectively. There are mainly three peaks at 6,4, 7,5, 8.4 eV, dominating the ($\varepsilon$₂ ($\omega$)) spectrum. The two components of the ($\varepsilon$₂ ($\omega$)) (i. e. $\varepsilon$_2xy($\omega$) and $\varepsilon$_2z($\omega$) ) are also calculated; and the real prat of dielectric function, reflectivity, absorption coefficient, and refractive index are all studied.

中图分类号:  (Semiconductor compounds)

• 71.20.Nr

71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.45.Gm (Exchange, correlation, dielectric and magnetic response functions, plasmons) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))