Optoelectronic and elastic properties of metal halides double perovskites Cs<sub>2</sub>InBiX<sub>6</sub> (X = F, Cl, Br, I)

Muhammad Saeed; Izaz Ul Haq; Shafiq Ur Rehman; Akbar Ali; Wajid Ali Shah; Zahid Ali; Qasim Khan; Imad Khan

doi:10.3788/COL202119.030004

Chinese Optics Letters, Volume. 19, Issue 3, 030004(2021)

Optoelectronic and elastic properties of metal halides double perovskites Cs₂InBiX₆ (X = F, Cl, Br, I)

Muhammad Saeed^1,2, Izaz Ul Haq³, Shafiq Ur Rehman⁴, Akbar Ali³, Wajid Ali Shah³, Zahid Ali³, Qasim Khan^5、**, and Imad Khan^3、*

Author Affiliations

¹State Key Laboratory of Nuclear Resources and Environment, East China University of Technology, Nanchang 330013, China

²College of Nuclear Science and Engineering, East China University of Technology, Nanchang 330013, China

³Center for Computational Materials Science, Department of Physics, University of Malakand, Chakdara, Pakistan

⁴College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China

⁵College of Electronic Science and Technology, Shenzhen University, Shenzhen 518000, China

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Figures & Tables(10)

Fig. 1. Unit cell structure of ${Cs}_{2} {InBiX}_{6}$ (X = F, Cl, Br, and I).

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Fig. 2. Energy versus volume optimization curves of ${Cs}_{2} {InBiX}_{6}$ (X = F, Cl, Br, I).

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Fig. 3. Electronic charge density contours in the [100,110] planes.

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Fig. 4. Electronic band structures of ${Cs}_{2} {InBiX}_{6}$ (X = F, Cl, Br, I).

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Fig. 5. Total density of states of ${Cs}_{2} {InBiX}_{6}$ (X = F, Cl, Br, I).

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Fig. 6. Partial density of states of ${Cs}_{2} {InBiX}_{6}$ (X = F, Cl, Br, I).

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Fig. 7. Frequency dependent optical parameters of ${Cs}_{2} {InBiX}_{6}$ (X = F, Cl, Br, I).

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Table 1. Calculated Tolerance Factor τ, Octahedral Factor μ, Lattice Constants a, Bond Lengths r_ij, Band Gap E_g, and Effective Masses of Electrons $m_{e}^{}$ and Holes $m_{h}^{}$ (m_o) of Cs₂InBiX₆

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Table 1. Calculated Tolerance Factor τ, Octahedral Factor μ, Lattice Constants a, Bond Lengths r_ij, Band Gap E_g, and Effective Masses of Electrons $m_{e}^{}$ and Holes $m_{h}^{}$ (m_o) of Cs₂InBiX₆

Parameters		X = F	X = Cl	X = Br	X = I
a (Å)		9.70	11.07	11.30	12.32
		9.80^{^a}	11.44^{^a}	11.93^{^a}	12.69^{^a}
τ	Eq. (1)	0.95	0.90	0.89	0.87
τ	Eq. (3)	3.49	4.01	4.07	4.13
μ		0.68	0.53	0.47	0.44
r_ij (Å)	Bi–X (x6)	2.25	2.73	2.79	2.82
	In–X (x6)	2.60	3.00	3.09	3.15
	Cs–X (x12)	3.43	4.06	4.12	4.20
E_g (eV)	GGA	2.01	0.38	0.25	0.12
	mBJ	2.79	1.37	0.82	0.80
	mBJ + SOC	1.87	0.87	0.32	0.23
	HSE + SOC	2.22^a	1.02^a, 0.88^b	0^a, 0.33^b	0^a, 0.21^b
$m_{e}^{*}$	mBJ	0.73	0.52	0.37	0.28
	mBJ + SOC	0.58	0.38	0.29	0.24
	HSE + SOC	0.61^a	0.39^a	0.30^a	0.23^a
	${MaPbI}_{3}$				0.19^c
$m_{h}^{*}$	mBJ	0.46	0.23	0.19	0.13
	mBJ + SOC	0.37	0.19	0.14	0.09
	HSE + SOC	0.39^a	0.17^a	0.11^a	0.08^a
	${MaPbI}_{3}$				0.25^c

Table 2. The Zero-Frequency Values of the Real Part of the Dielectric Function and Refractive Index
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Table 2. The Zero-Frequency Values of the Real Part of the Dielectric Function and Refractive Index
Compounds ε₁(0) n(0)
${Cs}_{2} {InBiF}_{6}$ 2.73 1.66
${Cs}_{2} {InBiCl}_{6}$ 4.65 2.10
${Cs}_{2} {InBiBr}_{6}$ 6.00 2.47
${Cs}_{2} {InBiI}_{6}$ 6.10 2.49
${CsPbI}_{3}$ 5.00^a 2.1^a
${MAPbI}_{3}$ 6.00^b 1.68^b

Table 3. Calculated Values of Elastic Constants C_ij, Shear Modulus G, Young's Modulus Y, Bulk Modulus B, Shear Constant C′, Cauchy Pressure C″, B/G Ratio, ν, ζ, A, λ, and µ Parameters

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Table 3. Calculated Values of Elastic Constants C_ij, Shear Modulus G, Young's Modulus Y, Bulk Modulus B, Shear Constant C′, Cauchy Pressure C″, B/G Ratio, ν, ζ, A, λ, and µ Parameters

Parameters	X = F	X = Cl	X = Br	X = I
$C_{11}$ (GPa)	98	81	105	71
$C_{12}$ (GPa)	35	28	31	20
$C_{44}$ (GPa)	57	44	41	62
$G_{V}$ (GPa)	46.8	37.0	39.4	47.4
$G_{R}$ (GPa)	43.0	34.8	39.3	39.4
$G_{H}$ (GPa)	44.9	35.9	39.3	43.4
Y (GPa)	103.2	87.3	95.6	99.6
B (GPa)	49.2	45.6	55.6	37.0
B/G	1.09	1.27	1.41	0.85
C $″$	−22	−16	−10	−42
$ν$	0.15	0.18	0.21	0.05
Z	0.61	0.59	0.52	0.50
A	1.80	1.66	1.100	2.43
$C'$	31.5	26.5	37.00	25.5
$λ$	19.1	21	29.4	5.4
$μ$	60.7	37	39.4	47.4

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Muhammad Saeed, Izaz Ul Haq, Shafiq Ur Rehman, Akbar Ali, Wajid Ali Shah, Zahid Ali, Qasim Khan, Imad Khan, "Optoelectronic and elastic properties of metal halides double perovskites Cs₂InBiX₆ (X = F, Cl, Br, I)," Chin. Opt. Lett. 19, 030004 (2021)

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Paper Information

Category: Special Issue on Metal Halide Perovskite and Their Applications

Received: Nov. 20, 2020

Accepted: Jan. 19, 2021

Published Online: Mar. 16, 2021

The Author Email: Qasim Khan (qasim@szu.edu.cn), Imad Khan (imadkhan723@gmail.com)

DOI:10.3788/COL202119.030004

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Calculated Tolerance Factor τ, Octahedral Factor μ, Lattice Constants a, Bond Lengths rij, Band Gap Eg, and Effective Masses of Electrons me* and Holes mh* (mo) of Cs2InBiX6

Table 1. Calculated Tolerance Factor τ, Octahedral Factor μ, Lattice Constants a, Bond Lengths rij, Band Gap Eg, and Effective Masses of Electrons me* and Holes mh* (mo) of Cs2InBiX6

Table 2. The Zero-Frequency Values of the Real Part of the Dielectric Function and Refractive Index

Table 2. The Zero-Frequency Values of the Real Part of the Dielectric Function and Refractive Index

Table 3. Calculated Values of Elastic Constants Cij, Shear Modulus G, Young's Modulus Y, Bulk Modulus B, Shear Constant C′, Cauchy Pressure C″, B/G Ratio, ν, ζ, A, λ, and µ Parameters

Table 3. Calculated Values of Elastic Constants Cij, Shear Modulus G, Young's Modulus Y, Bulk Modulus B, Shear Constant C′, Cauchy Pressure C″, B/G Ratio, ν, ζ, A, λ, and µ Parameters

Table 1. Calculated Tolerance Factor τ, Octahedral Factor μ, Lattice Constants a, Bond Lengths r_ij, Band Gap E_g, and Effective Masses of Electrons $m_{e}^{}$ and Holes $m_{h}^{}$ (m_o) of Cs₂InBiX₆

Table 1. Calculated Tolerance Factor τ, Octahedral Factor μ, Lattice Constants a, Bond Lengths r_ij, Band Gap E_g, and Effective Masses of Electrons $m_{e}^{}$ and Holes $m_{h}^{}$ (m_o) of Cs₂InBiX₆

Table 3. Calculated Values of Elastic Constants C_ij, Shear Modulus G, Young's Modulus Y, Bulk Modulus B, Shear Constant C′, Cauchy Pressure C″, B/G Ratio, ν, ζ, A, λ, and µ Parameters

Table 3. Calculated Values of Elastic Constants C_ij, Shear Modulus G, Young's Modulus Y, Bulk Modulus B, Shear Constant C′, Cauchy Pressure C″, B/G Ratio, ν, ζ, A, λ, and µ Parameters