To define nonradiative defects in semiconductors: An accurate DLTS simulation based on first-principle.

[Display omitted] • The reliability of DLTS simulation is confirmed by the nonlocal hybrid functional. • The electron–phonon coupling is included to describe the hot carrier nonradiative capture in the DLTS simulation. • The DLTS simulation is verified by the radiation experiments. Deep level transient spectroscopy (DLTS) is a crucial technique to characterize the defects in semiconductor devices. Within the framework of the state-of-the-art density functional theory (DFT), the simulation for experimental DLTS spectra is realized successfully with high accuracy and intrinsic physics in this work, of which the reliability is confirmed by nonlocal hybrid functional. The electron–phonon coupling is included to describe the thermal-activated behavior of the hot carrier nonradiative capture reflected by DLTS signal. In the case study, the divacancy in silicon is employed for the flow of DLTS calculation as a benchmark, of which the results are verified by our 40 MeV Si irradiation experiments on the NPN and PNP bipolar junction transistors and previous reports. The problem we can address is the identification of defect characterized in DLTS experiments. The realization of DLTS simulation would have a profound significance for understanding the underlying physics in experimental observations and be a powerful leverage to define defect nature in semiconductors. [ABSTRACT FROM AUTHOR]