TY - JOUR
T1 - Vanadium interactions in crystalline silicon
AU - Backlund, Daniel J
AU - Gibbons, Terrance
AU - Estreicher, Stefan
N1 - Publisher Copyright:
© 2016 American Physical Society.
PY - 2016/11/28
Y1 - 2016/11/28
N2 - The properties of interstitial vanadium (Vi) in Si and its interactions with the vacancy and the self-interstitial, as well as with hydrogen, are calculated using first-principles techniques. The stable configurations, gap levels, and binding energies agree well with the available experimental data. The nudged-elastic-band method is used to calculate the activation energies for diffusion of Vi in various charge states. They range from 1.46 (for Vi+) to 2.04 eV (for Vi-). The (trigonal) {Vi,H} pair has a binding energy of 1.15 eV, a donor level at Ec-0.61eV, and possibly an acceptor level Ec-0.07eV. Substitutional vanadium (Vs) can also trap H interstitials and form electrically active {Vs,H} and {Vs,H,H} complexes.
AB - The properties of interstitial vanadium (Vi) in Si and its interactions with the vacancy and the self-interstitial, as well as with hydrogen, are calculated using first-principles techniques. The stable configurations, gap levels, and binding energies agree well with the available experimental data. The nudged-elastic-band method is used to calculate the activation energies for diffusion of Vi in various charge states. They range from 1.46 (for Vi+) to 2.04 eV (for Vi-). The (trigonal) {Vi,H} pair has a binding energy of 1.15 eV, a donor level at Ec-0.61eV, and possibly an acceptor level Ec-0.07eV. Substitutional vanadium (Vs) can also trap H interstitials and form electrically active {Vs,H} and {Vs,H,H} complexes.
UR - http://www.scopus.com/inward/record.url?scp=84997765927&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.94.195210
DO - 10.1103/PhysRevB.94.195210
M3 - Article
VL - 94
SP - 195210/1-6
JO - Physical Review B
JF - Physical Review B
IS - 19
M1 - 195210
ER -