ABSTRACT

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.

摘要

在Perdew-Burke-Ernzerhof 广义梯度近似的交换相关势内，通过密度泛函理论全面研究了掺杂有 III 杂质的 CuInTe ₂半导体的电子结构和光学性质。结构参数对掺杂剂敏感。掺杂的CuInTe ₂黄铜矿仍然是带隙减小的直接带隙半导体。在存在杂质的情况下，还涉及掺杂剂 p 态的贡献，导致带隙减小。所有掺杂样品都显示出可应用于二次谐波产生和光学参量振荡器的光学各向异性。吸收范围的扩展是通过用 B、Al 和 Ga 取代 In 原子来实现的。最后，这项理论工作建立了对半导体敏化剂掺杂性的更广泛理解，并为太阳能电池应用推荐了电子结构和光学特性。