Abstract:
The band structure and spectra of the total and projected densities of states of a new crystal of the chalcopyrite family, namely, CuBS$_2$, have been calculated in terms of the density functional theory. It has been found that the crystal is a pseudo-direct-band-gap semiconductor, and the best theoretical estimate of the optical band gap is 3.44 eV. The upper valence band of the CuBS$_2$ crystal basically consists of the contributions from the $p$ states of S atoms and the $d$ states of Cu atoms. The crystal splitting is 0.2 eV. The bottom of the conduction band is basically formed by the $sp$ states of boron and sulfur atoms with an admixture of the $s$ states of copper atoms.
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