Density functional theory study of mixed halide influence on structures and optoelectronic attributes of CsPb(I/Br)<sub>3</sub>

Ahmed S. Jbara; Junaid Munir; Bakhtiar Ul Haq; M. A. Saeed

doi:10.1364/AO.389100

Applied Optics
Vol. 59,
Issue 12,
pp. 3751-3759
(2020)
•https://doi.org/10.1364/AO.389100

Density functional theory study of mixed halide influence on structures and optoelectronic attributes of CsPb(I/Br)₃

Ahmed S. Jbara, Junaid Munir, Bakhtiar Ul Haq, and M. A. Saeed

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Ahmed S. Jbara, Junaid Munir, Bakhtiar Ul Haq, and M. A. Saeed, "Density functional theory study of mixed halide influence on structures and optoelectronic attributes of CsPb(I/Br)₃," Appl. Opt. 59, 3751-3759 (2020)

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Abstract

This paper reports on the influence of the bromine (Br) atoms substitution on the structures and optoelectronic traits of ${\text{CsPbI}_3}$, wherein the density functional theory (DFT) simulation was performed, using all electrons full potential linearized augmented plane-wave method. Furthermore, the generalized gradient approximation, local density approximation, and modified Becke–Johnson exchange-correlation potential were used to improve the optimization and band structure calculations. The calculated lattice constants of ${\text{CsPbI}_3}$ and ${\text{CsPbBr}_3}$ were consistent with the experimental values. All the studied compounds revealed wide and direct bandgap energies at the R-symmetry point, which varied from 1.74–2.23 eV. The obtained refractive indices of the ${\text{CsPbI}_3}$, ${\text{CsPbBrI}_2}$, ${\text{CsPbIBr}_2}$, and ${\text{CsPbBr}_3}$ compounds were correspondingly 2.265, 2.245, 2.090, and 2.086. Present findings may contribute towards the development of experimental studies on the proposed compounds with controlled properties useful for the solar cells.

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		Present Work			Other Theoretical Values	Experimental Values
		GGA	LDA	Avg.	Other Theoretical Values	Experimental Values
${CsPbI}_{3}$	$a$ (A°)	6.4363	6.1858	6.31105	6.18 [37], 6.14 [42], 6.40 [42], 6.05 [43], 6.39 [44], 6.137 [45]	6.2894 [38], 6.1769 [39]
${CsPbI}_{3}$	$B$ (GPa)	14.7793	19.5970	17.18815	14.40 [42], 20.22 [42], 16.9 [45]	–
${CsPbBrI}_{2}$	$a$ (A°)	6.3183	6.0728	6.19555	–	–
${CsPbBrI}_{2}$	$B$ (GPa)	15.4469	20.8845	18.1657	–	–
${CsPbIBr}_{2}$	$a$ (A°)	6.1808	5.9464	6.0636	–	–
${CsPbIBr}_{2}$	$B$ (GPa)	16.6200	23.3288	19.9744	–	–
${CsPbBr}_{3}$	$a$ (A°)	6.0300	5.8053	5.91765	5.84 [37], 5.74 [43], 5.99 [44]	5.874 [40]
${CsPbBr}_{3}$	$B$ (GPa)	19.2577	25.0052	22.13145	–	–

	Present Work				Other Calculation	Experimental Values
	GGA		mBJ
	$E_{g}^{R - R}$	$E_{g}^{R - M}$	$E_{g}^{R - R}$	$E_{g}^{R - M}$
${CsPbI}_{3}$	1.33	1.78	1.74	2.11	1.33 [43], 1.3 [37], 1.072 [49], 0.86 [44], 1.56 [42], 1.879 [42], 1.26 [45], 1.88 [50]	1.73 [39], 1.76 [17]
${CsPbBrI}_{2}$	1.25	1.86	1.84	2.32	–	1.87 [48]
${CsPbIBr}_{2}$	1.37	1.83	2.02	2.37	–	2.05 [21], 2.17 [51], 2.05 [52], 1.90 [53]
${CsPbBr}_{3}$	1.53	2.08	2.23	2.67	1.42 [43], 1.6 [37], 1.32 [44]	2.25 [54], 2.398 [55], 2.36 [17], 2.38 [51], 2.34 [53], 2.3 [56]

	Present Work				Experimental Values
	GGA		mBJ		Experimental Values
	$ε_{1}$ (0)	$n$ (0)	$ε_{1}$ (0)	$n$ (0)	$ε_{1}$ (0)	$n$ (0)
${CsPbI}_{3}$	5.130	2.265	4.282	2.069	6.05 [57]	2.46 [57]
${CsPbBrI}_{2}$	5.043	2.245	4.161	2.040	–	–
${CsPbIBr}_{2}$	4.371	2.090	3.529	1.878	–	–
${CsPbBr}_{3}$	4.354	2.086	3.505	1.872	4.80 [58]	2.19 [58]

		Present Work			Other Theoretical Values	Experimental Values
		GGA	LDA	Avg.	Other Theoretical Values	Experimental Values
${CsPbI}_{3}$	$a$ (A°)	6.4363	6.1858	6.31105	6.18 [37], 6.14 [42], 6.40 [42], 6.05 [43], 6.39 [44], 6.137 [45]	6.2894 [38], 6.1769 [39]
${CsPbI}_{3}$	$B$ (GPa)	14.7793	19.5970	17.18815	14.40 [42], 20.22 [42], 16.9 [45]	–
${CsPbBrI}_{2}$	$a$ (A°)	6.3183	6.0728	6.19555	–	–
${CsPbBrI}_{2}$	$B$ (GPa)	15.4469	20.8845	18.1657	–	–
${CsPbIBr}_{2}$	$a$ (A°)	6.1808	5.9464	6.0636	–	–
${CsPbIBr}_{2}$	$B$ (GPa)	16.6200	23.3288	19.9744	–	–
${CsPbBr}_{3}$	$a$ (A°)	6.0300	5.8053	5.91765	5.84 [37], 5.74 [43], 5.99 [44]	5.874 [40]
${CsPbBr}_{3}$	$B$ (GPa)	19.2577	25.0052	22.13145	–	–

	Present Work				Other Calculation	Experimental Values
	GGA		mBJ
	$E_{g}^{R - R}$	$E_{g}^{R - M}$	$E_{g}^{R - R}$	$E_{g}^{R - M}$
${CsPbI}_{3}$	1.33	1.78	1.74	2.11	1.33 [43], 1.3 [37], 1.072 [49], 0.86 [44], 1.56 [42], 1.879 [42], 1.26 [45], 1.88 [50]	1.73 [39], 1.76 [17]
${CsPbBrI}_{2}$	1.25	1.86	1.84	2.32	–	1.87 [48]
${CsPbIBr}_{2}$	1.37	1.83	2.02	2.37	–	2.05 [21], 2.17 [51], 2.05 [52], 1.90 [53]
${CsPbBr}_{3}$	1.53	2.08	2.23	2.67	1.42 [43], 1.6 [37], 1.32 [44]	2.25 [54], 2.398 [55], 2.36 [17], 2.38 [51], 2.34 [53], 2.3 [56]

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Applied Optics