Identifying vacancy complexes in compound semiconductors with positron annihilation spectroscopy: A case study of InN

We present a comprehensive study of vacancy and vacancy-impurity complexes in InN combining positron annihilation spectroscopy and ab initio calculations. Positron densities and annihilation characteristics of common vacancy-type defects are calculated using density functional theory, and the feasibility of their experimental detection and distinction with positron annihilation methods is discussed. The computational results are compared to positron lifetime and conventional as well as coincidence Doppler broadening measurements of several representative InN samples. The particular dominant vacancy-type positron traps are identified and their characteristic positron lifetimes, Doppler ratio curves, and line-shape parameters determined. We find that indium vacancies (V-In) and their complexes with nitrogen vacancies (V-N) or impurities act as efficient positron traps, inducing distinct changes in the annihilation parameters compared to the InN lattice. Neutral or positively charged V-N and pure V-N complexes, on the other hand, do not trap positrons. The predominantly introduced positron trap in irradiated InN is identified as the isolated V-In, while in as-grown InN layers V-In do not occur isolated but complexed with one or more V-N. The number of V-N per V-In in these complexes is found to increase from the near-surface region toward the layer-substrate interface.