Electronic structures and optical properties of doped CuInTe2 chalcopyrite materials: density functional calculations

The electronic structures and optical properties of CuInTe2 semiconductors doped with III impurities are comprehensively studied by the density functional theory within the exchange-correlation potential of Perdew-Burke-Ernzerhof generalised gradient approximation. The structural parameters are sensitive to the dopants. The doped CuInTe2 chalcopyrites remain direct band gap semiconductors with the reduced band gaps. In the presence of the impurities, the contributions from p states of dopants are additionally involved, responsible for the reduction of the band gaps. All doped samples display the optical anisotropies which can be applied in the second harmonic generation and optical parametric oscillator. The extension of the absorption range is achieved by substituting In atom with B, Al and Ga. Finally, this theoretical work establishes a broader understanding of the dopability of semiconductor sensitiser and recommends the electronic structures and optical properties for the solar cell applications.