Structural, electronic, optical, elastic and thermal properties of CdGeP₂ with the application in solar cell devices

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• 作者：Ruchita Gautam^a ; ^b ; Pravesh Singh^a ; ^b ; Sheetal Sharma^c ; Sarita Kumari^d ; A.S. Verma^b ; ^{ajay_phy@rediffmail.com" class="auth_mail" title="E-mail the corresponding author}
• 关键词：31.15.A&minus ; 46.70.&minus ; P ; 62.20.D&minus ; 62.20.de ; 65.40.De ; 65.40.&minus ; b ; 65.60.+a ; 71.20.&minus ; b
• 刊名：Materials Science in Semiconductor Processing
• 出版年：2015
• 出版时间：December 2015
• 年：2015
• 卷：40
• 期：Complete
• 页码：727-736
• 全文大小：1576 K

文摘

The ab initio calculations were performed for CdGeP₂ chalcopyrite in the body centered tetragonal (BCT) phase in an attempt to calculate the structural, electronic and optical properties by linearized augmented plane wave (LAPW) method as implemented in the WIEN2K. Furthermore, optical features such as dielectric functions, refractive indices, extinction coefficient, optical reflectivity, absorption coefficients, optical conductivities, were calculated for photon energies up to 40 eV. The six elastic constants (C₁₁, C₁₂, C₁₃, C₃₃, C₄₄ and C₆₆) and mechanical parameters were presented and compared with the available experimental data. The thermodynamic calculations within the quasi-harmonic approximation is used to give an accurate description of the pressure–temperature dependence of the thermal-expansion coefficient, bulk modulus, specific heat, Debye temperature, entropy and Grüneisen parameters. Based on the semi-empirical relation, we have determined the hardness of the materials for the first time at different pressure (0–8 GPa) and temperature (0–1000 K). Further, CdGeP₂ solar cell devices have been modeled; device physics and performance parameters are analyzed for zinc chalcogenides (ZnX; X=S, Se, Te) buffer layers. Simulation results for CdGeP₂ thin layer solar cell show the maximum efficiency (22.6%) with ZnSe as the buffer layer.