Issue 33, 2014

Insight into insulator-to-metal transition of sulfur-doped silicon by DFT calculations

Abstract

Using density functional theory calculations, the mechanism of insulator-to-metal transition of S-doped Si has been systematically investigated. The calculated crystal structure indicates that the gentle lattice distortion is caused by sulfur doping, and this doping effect is gradually weakened with the increase of sulfur concentration. Two distinct impurity energy levels in the band gap are induced by sulfur doping, and their position and width are linearly varying along with the increase of sulfur concentration. Owing to the overlap and dispersion of these impurity energy levels, the insulator-to-metal transition occurs at the sulfur concentration of 2.095 × 1020 cm−3, which is consistent with the experimental measurement. Moreover, the defect states related with sulfur doping show delocalization features and are more outstanding at the higher sulfur concentration. The calculated results suggest that S-hyperdoped Si is a suitable candidate for intermediate band solar cells.

Graphical abstract: Insight into insulator-to-metal transition of sulfur-doped silicon by DFT calculations

Article information

Article type
Paper
Submitted
08 Apr 2014
Accepted
01 Jul 2014
First published
01 Jul 2014

Phys. Chem. Chem. Phys., 2014,16, 17499-17506

Insight into insulator-to-metal transition of sulfur-doped silicon by DFT calculations

Z. Zhao and P. Yang, Phys. Chem. Chem. Phys., 2014, 16, 17499 DOI: 10.1039/C4CP01522C

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