Vacancy Diffusion on Ge(111)-c(2x8)

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Presentation transcript:

Vacancy Diffusion on Ge(111)-c(2x8) Maksim Skorobogatiy, John Joannopoulos MIT, Physics

Ge(111)-c(2x8) Restatoms Adadoms

Hybridization of MO

DFT++ calculations of Ge(111)-c(2x8) E cutoff = 12 Ry,  k-point 6 layers of Ge + 4 adatoms + termination by H N atoms = 100 Ge + 16 H Z vacuum = 7.5 A

UMO of Ge(111)-c(2x8)

OMO of Ge(111)-c(2x8)

Vacancies on Ge(111)-c(2x8) E barrier = 0.08 ev

UMO for a Vacancy on Ge(111)-c(2x8)

OMO for a Vacancy on Ge(111)-c(2x8)

Diffusion of Vacancies on Ge(111)-c(2x8)

Vacancy Diffusion Along (t L) Direction

Vacancy Diffusion Along (t R) Direction

Vacancy Diffusion Along (t) Direction

Vacancy Diffusion Along (p) Direction