Phase Stability and Defect Physics of a Ternary ZnSnN2 Semiconductor: First Principles Insights

First-principles calculations show that ZnSnN2 has a very small formation enthalpy, and the donor defects such as Sn-Zn antisites and O-N impurities have high concentration, making the material degenerately n-type, which explains the observ(e)d high electron concentration. ZnSnN2 can be regarded as a new material that combines a metal-like conductivity with an optical bandgap around 2 eV.