메뉴 건너뛰기




Volumn 111, Issue 3, 2007, Pages 1234-1238

Faceted silicon nanotubes: Structure, energetic, and passivation effects

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL GEOMETRY; ELECTRONIC STRUCTURE; PASSIVATION; SILICON COMPOUNDS;

EID: 33847411883     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp066177i     Document Type: Article
Times cited : (36)

References (38)
  • 28
    • 33847411343 scopus 로고    scopus 로고
    • 1997, 78, 1396.
    • (1997) , vol.1396 , Issue.78
  • 30
    • 33847373615 scopus 로고    scopus 로고
    • The Si-Si bond length in bulk silicon is 2.37 Å obtained from our calculation, which is slightly longer than the experimental result 2.35 Å
    • The Si-Si bond length in bulk silicon is 2.37 Å obtained from our calculation, which is slightly longer than the experimental result 2.35 Å.
  • 31
    • 33847365621 scopus 로고    scopus 로고
    • Several metastable states with high formation energies exist in the path from the initial to the final configurations. High temperature and artificial perturbations are sometimes necessary to overcome these metastable states during the annealing process
    • Several metastable states with high formation energies exist in the path from the initial to the final configurations. High temperature and artificial perturbations are sometimes necessary to overcome these metastable states during the annealing process.
  • 36
    • 28144463829 scopus 로고    scopus 로고
    • Singh, A. K.; Kumar, V.; Note, R.; Kawazoe, Y. Nano Lett. 2005,5, 2302.
    • Singh, A. K.; Kumar, V.; Note, R.; Kawazoe, Y. Nano Lett. 2005,5, 2302.
  • 37
    • 33847418232 scopus 로고    scopus 로고
    • It is well-known that the Kohn-Sham energy gaps are different from the quasiparticle gaps, and always smaller than the observed values. This can be corrected by evaluating the self-energy operator in the GW approximation. The GW correction is 1.29 eV for the [110] SiNW with the diameter of 16 A according to the calculations in ref 37. Supposing that DWSiNTs have the same GW correction as the SiNW, the band gap of the r-DWSiNT can be estimated to be 2.84 eV, which is much larger than 1.17 eV of bulk silicon.
    • It is well-known that the Kohn-Sham energy gaps are different from the quasiparticle gaps, and always smaller than the observed values. This can be corrected by evaluating the self-energy operator in the GW approximation. The GW correction is 1.29 eV for the [110] SiNW with the diameter of 16 A according to the calculations in ref 37. Supposing that DWSiNTs have the same GW correction as the SiNW, the band gap of the r-DWSiNT can be estimated to be 2.84 eV, which is much larger than 1.17 eV of bulk silicon.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.