First-principles calculations of a promising intermediate-band photovoltaic material based on Co-hyperdoped crystalline silicon

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.