Density functional theory study of the VmN2On (m,n = 1,2) complexes in silicon

Abstract

Nitrogen is an important impurity in Czochralski grown silicon (Cz–Si) as it enhances oxygen precipitation through the formation of vacancy–nitrogen–oxygen clusters and in particular the V[Formula: see text]N2O[Formula: see text] complexes. Here, we employ density functional theory (DFT) to predict the structure of V[Formula: see text]N2O[Formula: see text] ([Formula: see text], 2). We report that the lowest energy V[Formula: see text]N2O[Formula: see text] ([Formula: see text], 2) defects are very strongly bound. These results are consistent, and support the previously reported theoretical and experimental conclusions that V[Formula: see text]N2O[Formula: see text] structures could form.

Nitrogen-Related Defects in Crystalline Silicon

“…However, oxygen atoms can be readily captured by the N 2 V 2 defect to form larger structures [14,52,53,76,99] generally labeled as N 2 V 2 O n (n = 1, 2) complexes, which can act as nuclei for oxygen precipitates, but also enhance the formation of oxygen precipitates [14,28,53,100,101]. The structures of the VN 2 O, V 2 N 2 O (refer to Figure 8), VN 2 O 2 , and V 2 N 2 O 2 complexeshave been studied in the literature, and a number of LVMs have been correlated [14,52,56] with these structures. Certain correlations between theoretically calculated LVMs and experimentally detected infrared lines have been made.…”

“…Theoretically, a lot of works have been published employed DFT as well as semiempirical calculations to gain insight into the structure, binding energies, electronic and vibrational properties, and the behavior of various nitrogen-related defects in Si [47][48][49][50][51][52][53][54][55][56][57].…”