Interfacial charge transfer and Schottky barriers at c-Si/a-In heterojunctions

Abstract Metal-Semiconductor (M/S) heterojunctions, better known as Schottky junctions play a crucial role in modern electronics. At present, the mechanisms behind M/S are still subject of discussion. In this work, we investigate interfaces between semiconducting crystalline Si and amorphous metallic indium, Si{0 0 1}/a-In Si{1 1 using both ab initio molecular dynamics simulations Schottky-Mott approach. The reveal formation distinct border substrates at interfaces. atoms adjacent to exhibit atomic ordering. Charge transfer occurs from Si, forming c-Si −q /a-In +q charge barriers This indicates that p-Si/a-In heterojunction will have rectifying properties, which agrees with an analysis model predicts barrier height 1.3 eV for calculated work function a-In (3.82 eV). We further discuss interfacial transfer, related hole-depletion regions approximations.