First Principles Enhanced Electronic Band Structure of Back Contact in CdTe Solar Cells using DFT+U Method

• Main Authors: Ahmad N.I., Azizan N., Kar Y.B., Doroody C., Arshad S.N.M., Abdullah A.Z., Jamal A.
• Other Authors: 57200991933
• Format: Conference Paper
• Published: Institute of Electrical and Electronics Engineers Inc. 2024
• Subjects: CdTe solar cell; Density Functional Theory; Energy; Energy Band; Hubbard U parameter; Total Density of States; Cadmium telluride; Cost effectiveness; Electronic properties; Energy gap; II-VI semiconductors; Zinc compounds; Back contact; Backsurface field; Cadmium telluride solar cells; Density-functional-theory; Energy band; Hubbard; Total density of state; Density functional theory

Cadmium telluride (CdTe) superstrate solar cells have captivated the industry with their remarkable cost-effectiveness. However, optimizing the composition and optoelectrical properties of optimal back surface field (BSF) which can act as a lattice matching interface between the back contact and absorber layer remains a key challenge due to the work function disparity of p-CdTe with metal contacts. In this study, the influence of the Hubbard U parameter on the calculated electronic properties of ZnTe as an optimal BSF compound is presented using the density functional theory (DFT) technique. The Hubbard U value progressively increased from 1 to 4.2 to analyze its influence on the band diagram and Total Density of States (TDOS) in a full comparison of DFT and DFT+U approaches. As the value of Hubbard U increased, the band gap energy exhibited a corresponding increase from 1.20 eV to 2.24 eV, respectively. In comparison, the DFT+U approach with a value of 4.2 exhibited superior accuracy in predicting the band gap of ZnTe, yielding a value of 2.24 eV that closely approximated experimental measurements. This finding reinforces the relevance of employing Hubbard U to achieve more accurate and reliable band gap values for any material doping. � 2023 IEEE.