First-Principles Investigation of Density of States and Electron Density in Wurtzite In0.5 Ga0.5 N Alloys with GGA-PBEsol Method

در اين كار، خواص الكتروني از جمله چگالي حالتها و چگالي الكتروني براي GaN، InN و InxGa1-XN در فاز ورتزيت براي x = 0.5 محاسبه شده است. اين مطالعه بر پايه تيوري تابع چگالي با روش پتانسيل كامل خطي افزوده موج جهت محاسبه خواص الكترونيكي بهره برده است. نتايج نشان داد كه شكاف انرژي InxGa1-XN با كاهش ميزان GaN افزايش مي يابد.

In present work, we have calculated the electronic properties including density of states and electron density for GaN, InN and Inx Ga1-x N in wurtzite phase for x=0.5. Te study is based on density functional theory with full potential linearized augmented plane wave method by generalized gradient approximation for calculating electronic properties. In this report we concluded that Inx Ga1-x N band gap, which would be decreased with increasing in concentration and GaN is very sensitive on in content.