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Hyperdoped group-III elements can lower the Fermi energy in the band structures of Co-hyperdoped silicon. When the Co-to-X (X = B, Al, Ga) ratio is , the intermediate band (IB) in the bandgap includes the Fermi energy and is partially filled by electrons, which is in accordance with the requirement of an IB material. The hyperdoped X atoms can cause the blueshift of the sub-bandgap absorption of the compound compared with the material with no shallow-level elements, which is due to the enlargement of the electronic excitation energy of the Co,X-co-doped silicon. [ABSTRACT FROM AUTHOR]

In silicon co-hyperdoped with nitrogen and sulfur, dopant atoms tend to form dimers in the near-equilibrium process. The dimer that contains substitutional N and S atoms has the lowest formation energy and can form an impurity band that overlaps with the conduction band (CB). When separating the two atoms far apart from each other, the impurity band is clearly isolated from the CB and becomes an intermediate band (IB). The sub-band-gap absorption decreases with the decrease in the substitutional atom distance. The sub-band-gap absorption of the material is the combined effect of the configurations with different N–S distances. [ABSTRACT FROM AUTHOR]

Among the various dimer configurations, the substitutional dimer exhibits the lowest formation energy and can form an impurity band that overlaps with the conduction band. The impurity band turns into an isolated and partially filled intermediate-band in the bandgap when the two impurity atoms are separated from a dimer to the remotest distance. The configurations with different impurity atom distances are stable in the Si material owing to their constant formation energy and can lead to a significant enhancement of the optical absorption in the infrared wavelength range. [ABSTRACT FROM AUTHOR]

We systematically studied the properties of Co-hyperdoped silicon using first-principles calculations based on density-functional theory. A series of more complex configurations, such as quasi-substitutional and paired-Co-doped structures, are considered in our study. Our calculational results indicate that the quasi-substitutional and paired-Co-doped structures can introduce several intermediate bands (IBs) in the band gap and lead to the sub-band gap absorption. The quasi-substitutional and paired-Co-doped structures exhibit red-shift in their sub-band gap absorption spectra when compared to the substitutional structure. The formation energy calculations imply that the material would exhibit thermal stability of absorption in the infrared wavelength. [ABSTRACT FROM AUTHOR]

Among the various atomic structures of Co doped in the Si lattice, the substitutional Co is the most stable structure and can cause an impurity band in the band gap of crystalline Si. The impurity band is partially filled by electrons and isolated from the valence band (VB) and conduction band (CB), which fulfills the conditions of an intermediate-band (IB) photovoltaic material. The dielectric constant indicates that the substitutional Co-doped Si material can cause sub-band-gap light absorption. These properties will make the Co-hyperdoped Si a promising IB material in photovoltaic fields. [ABSTRACT FROM AUTHOR]