Joshi Himanshu, Shankar Amit, Limbu Nihal, Ram Mahesh, Laref Amel, Patra Prasanta Kumar, Ismailova Oksana Bakhtiyarovna, Zuala Lalhriat, Chatterjee Suman, Rai Dibya Prakash
Condensed Matter Theory Research Lab, Kurseong College, Darjeeling 734203, India.
Department of Physics, St. Josephs College, North Point, Darjeeling 734103, India.
ACS Omega. 2022 May 31;7(23):19070-19079. doi: 10.1021/acsomega.1c06795. eCollection 2022 Jun 14.
study on the family of ternary copper chalcogenides CuTaX (X = S, Se, and Te) is performed to investigate the suitability of these compounds to applications as photovoltaic absorber materials. The density functional theory based full potential linearized augmented plane wave method (FP-LAPW method) is employed for computational purposes. The electronic structure and optical properties are determined including electron-electron interaction and spin-orbit coupling (SOC), within the generalized gradient approximation plus Hubbard (GGA+) and GGA++SOC approximation. The large optical band gaps of CuTaS and CuTaSe considered ineffective for absorber materials, and also the hole effective mass has been modulated through applied pressure. These materials show extreme resistance to external pressure, and are found to be stable up to a pressure range of 10 GPa, investigated using phonon dispersion calculations. The observed optical properties and the absorption coefficients within the visible-light spectrum make these compounds promising materials for photovoltaic applications. The calculated energy and optical band gaps are consistent with the available literature and are compared with the experimental results where available.
对三元铜硫族化合物CuTaX（X = S、Se和Te）家族进行了研究，以考察这些化合物作为光伏吸收材料应用的适用性。计算采用基于密度泛函理论的全势线性缀加平面波方法（FP-LAPW方法）。在广义梯度近似加Hubbard（GGA+）和GGA++自旋轨道耦合（SOC）近似下，确定了包括电子-电子相互作用和自旋轨道耦合（SOC）在内的电子结构和光学性质。CuTaS和CuTaSe的大光学带隙被认为对吸收材料无效，并且空穴有效质量也已通过施加压力进行了调制。这些材料对外部压力表现出极强的抗性，通过声子色散计算发现，在高达10 GPa的压力范围内它们都是稳定的。在可见光谱内观察到的光学性质和吸收系数使这些化合物成为光伏应用中有前景的材料。计算得到的能量和光学带隙与现有文献一致，并与可获得的实验结果进行了比较。
