Presentation Information
[24a-1BB-7]First-principles simulation on lase-induced dynamics of nitrogen doped diamond
〇Yoshiyuki Miyamoto1, Toshiharu Makino1, Hiromitsu Kato1 (1.AIST)
Keywords:
diamond NV center,femtosecond laser,Time dependent density functional theory
This presentation explores mechanisms of nitrogen vacancy (NV) center formation in diamond with femtosecond laser by performing the first-principles electron-ion dynamic. The nitrogen (N) doped diamond was modeled by the super-cell containing the 216 atoms in the periodic boundaries, and effect of the femtosecond-laser on electron dynamics and subsequent ion motions was treated with the time-dependent density functional theory. Ultrashort laser pulse with duration time of 35 fs and wavelength of 810 nm was assumed in the computation, and formation pathway of the NV center was examined under several cases, with absence and presence of monovacancy in the N doped diamond. When the vacancy exists in the second neighbor to the N site, the formation of NV center was shown in the simulation which was in analog of previous theoretical study assuming ultra-high electron temperature. The formation pathway in cases of vacancies in farther distances from N site or a case without vacancy will also be discussed.
arther distances or a case without vacancy will also be discussed.
arther distances or a case without vacancy will also be discussed.