Electronic properties and structural phase transition of IV-IV and III-V semiconductors under pressure: A first principle approach

Abstract

Binary semiconductors are one of the nominee materials for the manufacture of third-generation infrared photon detectors and ICs with ultra-high speed and ultra-low power consumption. In this work, we present the electronic properties of IV-IV (SiC) and III-V (GaSb, InSb) semiconductors in Zinc-blend (ZB), Rocksalt (RS), and Wurtzite (WZ) Phases and the structural Phase transition using first principle. Our result shows that SiC, GaSb and InSb crystallize as metals in the RS Phase but as semiconductors in the ZB (WZ) Phases with an energy gap of 1.30 eV (2.26 eV), 0.23 eV (0.14 eV) and 0.17 e V (0.21 eV) respectively; indicating that both GaSb and InSb are narrow bandgap semiconductors while SiC is a wide bandgap semiconductor. These results are in good agreement with other theoretical and experimental reports. A phase transition from ZB – RS and from WZ – RS phases is observed at a pressure of 9.72 GPa (7.65 GPa), 72.4 GPa (72.4 GPa) and 8.063 Gpa (8.063 Gpa) for InSb, SiC and GaSb respectively. This shows that under high pressure, the materials undergo a transition from the semiconducting (ZB or WZ) Phase to the metallic (RS) Phase.