Phase stability and defect physics of a ternary ZnSnN(2) semiconductor: first principles insights.

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