First-principles calculations have been carried out to explore the zinc and mercury composition-dependent structural, elastic, electronic, and optical properties of zinc-blend specimens under the Cd_1−x−yZn_xHg_yS triangular quaternary system. Each quaternary alloy shows thermodynamic stability. Computed elastic stiffness constants confirm the mechanical stability, ductility, elastic anisotropy, compressibility, plasticity, and mixed type of bonding in each specimen. Calculations with modified Becke–Johnson (mBJ)-generalized gradient approximation (GGA) and GGA+U schemes show that each ternary or quaternary alloy is a direct band gap (Γ–Γ) semiconductor. Carrier transportation in each specimen is significantly dominated by electrons due to their much lower effective mass compared to holes. Electronic transitions from the occupied S-3p state of the valence band to the unoccupied Zn-5s, Cd-6s, and Hg-7s states of the conduction band are exclusively or collectively responsible for the occurrence of intense peaks in the imaginary part of the dielectric function, ε₂(ω), spectra of the considered specimens. The calculated oscillator strengths of quaternary alloys show the presence of a sufficient number of electrons in the unoccupied states of the conduction band beyond 25.0 eV of incident energy during optical excitations.

已经进行了第一性原理计算，以探索在 Cd _{1- x -y} Zn _x Hg _y S 三角四元体系下锌混合物样品的结构、弹性、电子和光学性质与锌和汞成分有关。每种四元合金都表现出热力学稳定性。计算出的弹性刚度常数证实了每个试样中的机械稳定性、延展性、弹性各向异性、压缩性、塑性和混合类型的结合。使用修正的 Becke-Johnson (mBJ)-广义梯度近似 (GGA) 和 GGA+U 方案的计算表明，每个三元或四元合金都是直接带隙 ( Γ – Γ) 半导体。每个样本中的载流子传输主要由电子主导，因为与空穴相比，它们的有效质量要低得多。从价带的占据 S-3 p态到导带的未占据 Zn-5 s、Cd-6 s和 Hg-7 s态的电子跃迁完全或共同导致了强峰的出现介电函数的虚部，ε ₂ ( ω)，所考虑样品的光谱。计算出的四元合金的振荡器强度表明，在光激发期间，在超过 25.0 eV 入射能量的导带未占据状态中存在足够数量的电子。