Iqbal Muhammad Aamir, Ahmad Afaq, Malik Maria, Choi Jeong Ryeol, Pham Phuong V
Centre of Excellence in Solid State Physics, University of the Punjab, Lahore 54590, Pakistan.
Department of Nanoengineering, Kyonggi University, Suwon 16227, Korea.
Materials (Basel). 2022 Apr 2;15(7):2617. doi: 10.3390/ma15072617.
The manipulation of composition and pressure, which affect the structure and, as a result, lead to new desired properties, is particularly significant for optimizing device performance. By considering the importance of pressure treatment, this study explores bandgap engineering and tuned optical responses of the ternary CdZnS alloy over a pressure range of 0-20 GPa using density functional theory. The functional material exhibits cubic symmetry at all pressures, and its bulk modulus increases with pressure. It is a direct bandgap semiconductor at Γ symmetry point, and its bandgap energy increases from 3.35 eV to 3.86 eV with an increase in pressure. Optical properties change with pressure, such that the absorption coefficient increases and absorbs near-ultraviolet light, while the static dielectric constant and static refractive index both increase with pressure. The effects of pressure on other optical parameters such as dielectric constant, extinction coefficient, refractive index, optical conductivity, and reflection are also explored. These findings provide significant theoretical guidance for the use of the CdZnS semiconductor in fabricating optoelectronic and photovoltaic devices functioning at varying pressure ranges and altitudes.
对成分和压力的调控会影响结构，进而产生新的所需特性，这对于优化器件性能尤为重要。考虑到压力处理的重要性，本研究利用密度泛函理论，在0至20吉帕的压力范围内，探索了三元CdZnS合金的带隙工程和可调谐光学响应。该功能材料在所有压力下均呈现立方对称性，其体模量随压力增加。在Γ对称点处它是直接带隙半导体，随着压力增加，其带隙能量从3.35电子伏特增加到3.86电子伏特。光学性质随压力变化，使得吸收系数增加并吸收近紫外光，而静态介电常数和静态折射率均随压力增加。还探讨了压力对其他光学参数的影响，如介电常数、消光系数、折射率、光导率和反射率。这些发现为CdZnS半导体在制造适用于不同压力范围和海拔高度的光电器件和光伏器件中的应用提供了重要的理论指导。
