Raval Jolly B, Chaki Sunil H, Patel Sefali R, Giri Ranjan Kr, Solanki Mitesh B, Deshpande Milind P
P. G. Department of Physics, Sardar Patel University Vallabh Vidyanagar 388120 Gujarat India
Parul Institute of Technology, Parul University Waghodia Vadodara 391760 Gujarat India.
RSC Adv. 2024 Sep 5;14(39):28401-28414. doi: 10.1039/d4ra04344h. eCollection 2024 Sep 4.
Copper tin sulphide (CuSnS) (CTS) has emerged as a potent material for applications in photovoltaic, thermoelectric, electrochemical, biological, and other fields. CTS has superior properties such as non-toxicity, direct bandgap, p-type conductivity, variable crystal structure, alterable morphology and ease of synthesis, and it is a better substitute for conventional semiconductor materials. In the present work, CTS crystals were grown using direct vapour transport. Investigation through X-ray diffraction showed that the as-grown CTS crystals possessed a cubic unit cell structure with = = = 5.403 Å. The analysis of the binding energies and composition of constituents of the as-grown CTS crystals X-ray photoelectron spectroscopy confirmed the presence of Cu, Sn and S. The experimental bandgap of CTS crystals is 1.23 eV, which was confirmed by diffuse reflectance spectroscopy. The investigation of elastic, optical, thermal and electronic properties of CTS crystals was carried out density functional theory employing generalized gradient approximation with the Perdew-Burke-Ernzerhof exchange-relationship functional. The first-ever analysis of the temperature-dependent elastic properties of CTS crystals revealed greater stability at elevated temperature (953 K). Dielectric properties, reflectivity, refractive index, loss function, extinction and absorption coefficients of CTS crystals were computed and analyzed in detail. The evaluation of the electronic band structure with density of states revealed valence band maximum and conduction band energy level contributions, showing a bandgap of 1.2 eV. The obtained results are discussed in detail.
硫化铜锡（CuSnS）（CTS）已成为一种在光伏、热电、电化学、生物及其他领域具有应用潜力的材料。CTS具有诸如无毒、直接带隙、p型导电性、可变晶体结构、可改变的形态以及易于合成等优异性能，是传统半导体材料的更佳替代品。在本工作中，采用直接气相传输法生长CTS晶体。通过X射线衍射研究表明，生长态的CTS晶体具有立方晶胞结构，晶格参数a = b = c = 5.403 Å。对生长态CTS晶体的结合能和组成成分进行X射线光电子能谱分析，证实了Cu、Sn和S的存在。CTS晶体的实验带隙为1.23 eV，这通过漫反射光谱得到了证实。利用采用广义梯度近似和Perdew - Burke - Ernzerhof交换关联泛函的密度泛函理论，对CTS晶体的弹性、光学、热学和电学性质进行了研究。首次对CTS晶体随温度变化的弹性性质进行分析，结果表明在高温（953 K）下具有更高的稳定性。详细计算并分析了CTS晶体的介电性质、反射率、折射率、损耗函数、消光系数和吸收系数。通过态密度对电子能带结构进行评估，揭示了价带最大值和导带能级贡献，显示带隙为1.2 eV。对所得结果进行了详细讨论。
