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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.
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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.
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