Ab initio energetics of phosphorus related complex defects in synthetic diamond

✍ Scribed by Takehide Miyazaki; Satoshi Yamasaki

• Book ID: 103884219
• Publisher: Elsevier Science
• Year: 2006
• Tongue: English
• Weight: 147 KB
• Volume: 376-377
• Category: Article
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2005.12.078

✦ Synopsis

We present ab initio calculation for binding energies of phosphorus (P)-related complex defects, P-hydrogen (H) and P-vacancy (V), in crystal diamond. The binding energies of P-H are found to be $2:6 eV and $1:3 eV for dissociation into neutral constituents P-H ! P 0 þ H 0 and ionized ones P-H ! P þ þ H À , respectively. The binding energy of P-V is very large, $7:1 eV ($5:4 eV) for

The latter suggests a high possibility to cause compensation of the P-donors by themselves, selfcompensation, since P-V is known as a deep acceptor. Judging from these results, P-doping of diamond should be done at H-rich conditions at a risk generating P-H, rather than at H-poor conditions.