Last modified: 2018-07-22
Abstract
Karfaf Saliha*1, Benncer Badis2 and Fnides Souhair 3
1Address karfef.saliha@gmail.com
2Address b_bennacer@hotmail.com
3Address souhir.fnides@gmail.com
*Corresponding author: karfef.saliha@gmail.com
ABSTRACT
Lead halide perovskites have attracted great interest because of rapid improvements in the efficiency of photovoltaics based on these materials. To predict new related functional materials, a good understanding of the correlations between crystal chemistry, electronic structure, and optoelectronic properties is required First principles calculations by means of the potential linearized augmented plane wave method within generalized gradient approximation (GGA) were carried out for the electronic and optical properties of Main-Group halide compounds RbPbI3 and CsPbI3. They have cubic structure and show indirect band gap, the density of states and band gap pressure coefficients are given. On the other hand, an accurate calculation of linear optical functions like refraction index and both parts of dielectric function is performed. The assignment of the peaks and structures to the different interband transitions is analyzed in detail. The results are compared with previous calculations and experimental measurements, we show that our calculated values compare acceptably well with values reported in the literature.
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References
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[2] Y.Y. Sun, J. Shi, J. Lian, W. Gao, M.L. Agiorgousis, P. Zhang, S. Zhang, Nanoscale 8
(2016) 62846289.
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