Abstract In this research study, we investigate the structural, electronic and optical properties of the Cr doped rocksalt CdS using a full-potential linearized augmented plane wave (FPLAPW) method, within the density functional theory. The calculations are made within the GGA and GGA+U approaches, employed in the Wien2K code. Adding the Hubbard term, gives better description of the system with strong correlation of d-electrons. Results of the partial density of states are discussed in terms of the Cd 4d10 4p6 5s2, Cr 3p6 3d5 4s1 and S 3s2 3p4. The density of states and band structure shows metallic nature. PDOS plots represent the p-d hybridization and by comparing the distribution of the DOS under GGA and GGA+U, it is evident that local position of states is different with addition of Hubbard term. We calculate the structural properties such as the lattice constants, bulk moduli, and cohesive energies which are consistent with the already reported findings. The cohesive energy suggests that CdS is stable with Cr addition. The optical absorption shows blueshift when GGA is employed but exhibits redshift, upon implication of GGA+U. Results are in good agreement with the literature. Enhanced optoelectronic properties of CdS:Cr provides a road map for its potential uses in the light harvesting field of optoelectronics, displays, spintronics, sensors and energy devices.

中文翻译：

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研究 CdS:Cr 的结构、电子和光学特性（GGA 和 GGA+U 研究）

摘要 在这项研究中，我们在密度泛函理论中使用全电位线性增强平面波 (FPLAPW) 方法研究了 Cr 掺杂的岩盐 CdS 的结构、电子和光学特性。计算是在 Wien2K 代码中采用的 GGA 和 GGA+U 方法中进行的。添加哈伯德项，可以更好地描述具有强相关 d 电子的系统。根据 Cd 4d10 4p6 5s2、Cr 3p6 3d5 4s1 和 S 3s2 3p4 讨论了部分态密度的结果。态密度和能带结构显示出金属性质。PDOS 图代表 pd 杂交，通过比较 GGA 和 GGA+U 下 DOS 的分布，很明显状态的局部位置随着哈伯德项的加入而不同。我们计算了结构特性，如晶格常数、体积模量和内聚能，这与已经报道的发现一致。内聚能表明 CdS 在添加 Cr 时是稳定的。当使用 GGA 时，光吸收显示蓝移，但在 GGA+U 的暗示下显示红移。结果与文献非常吻合。CdS:Cr 增强的光电特性为其在光电子、显示器、自旋电子学、传感器和能源设备的光收集领域的潜在用途提供了路线图。根据 GGA+U 的含义。结果与文献非常吻合。CdS:Cr 增强的光电特性为其在光电子、显示器、自旋电子学、传感器和能源设备的光收集领域的潜在用途提供了路线图。根据 GGA+U 的含义。结果与文献非常吻合。CdS:Cr 增强的光电特性为其在光电子、显示器、自旋电子学、传感器和能源设备的光收集领域的潜在用途提供了路线图。