The effects of B and P codoping on the impurity formation energies and electronic properties of Si nanocrystals (Si-nc) are calculated by a first-principles method. We show that, if carriers in the Si-nc are perfectly compensated by simultaneous doping with n- and p-type impurities, the Si-nc undergo a minor structural distortion around the impurities and that the formation energies are always smaller than those for the corresponding single-doped cases. The band gap of the codoped Si-nc is strongly reduced with respect to the gap of the pure ones showing the possibility of an impurity based engineering of the photoluminescence properties of Si-nc.
Simultaneously B- and P-doped silicon nanoclusters: Formation energies and electronic properties / Ossicini, Stefano; Degoli, Elena; Iori, F; Luppi, E; Magri, Rita; Cantele, G; Trani, F; Ninno, D.. - In: APPLIED PHYSICS LETTERS. - ISSN 1077-3118. - STAMPA. - 87:17(2005), pp. 173120-(1)-173120-(3). [10.1063/1.2119424]
Simultaneously B- and P-doped silicon nanoclusters: Formation energies and electronic properties
OSSICINI, Stefano;DEGOLI, Elena;MAGRI, Rita;
2005
Abstract
The effects of B and P codoping on the impurity formation energies and electronic properties of Si nanocrystals (Si-nc) are calculated by a first-principles method. We show that, if carriers in the Si-nc are perfectly compensated by simultaneous doping with n- and p-type impurities, the Si-nc undergo a minor structural distortion around the impurities and that the formation energies are always smaller than those for the corresponding single-doped cases. The band gap of the codoped Si-nc is strongly reduced with respect to the gap of the pure ones showing the possibility of an impurity based engineering of the photoluminescence properties of Si-nc.File | Dimensione | Formato | |
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