Si-H clusters, defects, and hydrogenated silicon
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All-electron density functional methods have been used to calculate the structures and energies of silicon/hydrogen clusters with up to 148 atoms. Vibration frequencies are calculated for those clusters with less than 75 atoms. In addition to hydrogen-terminated clusters based on the structures of bulk Si, we study structures involving vacancies, divacancies, and additional H atoms. The results are compared with earlier work and provide vibration fingerprints that should aid the interpretation of measurements (such as infrared spectra) of hydrogenated crystalline and amorphous silicon.
|Publication Type:||Journal Article|
|Murdoch Affiliation:||School of Mathematical and Physical Sciences|
|Publisher:||American Physical Society|
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