The structural and electronic properties of amorphous HgCdTe from first-principles calculations

摘要: Amorphous mercury cadmium telluride (a-MCT) model structures, with x being 0.125 and 0.25, are obtained from first-principles calculations. We generate initial structures by computation alchemy method. It is found that most atoms in the network of amorphous tend to be fourfold form tetrahedral implying chemical ordered continuous random some coordination defects ideal structure for a-MCT. The electronic also concerned. gap 0.30 0.26 eV a-Hg0.875Cd0.125Te a-Hg0.75Cd0.25Te independent composition. By comparing properties crystalline MCT same composition, we observe a blue-shift energy band gap. localization tail states its atomic origin discussed.