Defect identification based on first-principles calculations for deep level transient spectroscopy

Deep level transient spectroscopy (DLTS) is used extensively to study defects in semiconductors. We demonstrate that great care should be exercised in interpreting activation energies extracted from DLTS as ionization energies. We show how first-principles calculations of thermodynamic transition levels, temperature effects of ionization energies, and nonradiative capture coefficients can be used to accurately determine actual activation energies that can be directly compared with DLTS. Our analysis is illustrated with hybrid-functional calculations for two important defects in GaN, which have similar thermodynamic transition levels and shows that the activation energy extracted from DLTS includes a capture barrier that is temperature dependent, unique to each defect, and, in some cases, large in comparison to the ionization energy. By calculating quantities that can be directly compared with the experiment, first-principles calculations thus offer powerful leverage in identifying the microscopic origin of defects detected in DLTS.