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 HZ 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