Influences of Hydrostatic Pressure on the Photoelectric Properties of Cubic Phase CsPbBr<sub>3</sub> Materials Based on First Principles

Wei He; Xiangnong Wu; Yiwen Zhang

doi:10.3788/LOP231049

Laser & Optoelectronics Progress, Volume. 61, Issue 9, 0916001(2024)

Influences of Hydrostatic Pressure on the Photoelectric Properties of Cubic Phase CsPbBr₃ Materials Based on First Principles

Wei He¹, Xiangnong Wu^1、*, and Yiwen Zhang²

Author Affiliations

¹College of Information, Mechanical and Electrical Engineering, Shanghai Normal University, Shanghai 200234, China

²Mathematics & Science College of Shanghai Normal University, Shanghai 200080, China

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Figures & Tables(8)

Fig. 1. Structure of cubic phase CsPbBr₃

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Fig. 2. Band structure and density of states of CsPbBr₃ when hydrostatic pressure is 0. (a) Band structure; (b) partial and overall density of states

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Fig. 3. CsPbBr3 model simulated structural parameters and calculated band gap under 0‒7 GPa hydrostatic pressure. (a) Lattice constants; (b) unit cell volume; (c) band gap and change rate of band gap; (d) Cs—Br and Pb—Br bond length; (e) partial and overall density of states of materials under 7 GPa hydrostatic pressure

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Fig. 4. Calculated dielectric function by CsPbBr₃ model under 0‒7 GPa hydrostatic pressure. (a) Real part of the dielectric function; (b) imaginary part of the dielectric function

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$Calculated refractive index, extinction coefficient, absorption coefficient and reflection coefficient by CsPbBr3 model under 0‒7 GPa hydrostatic pressure. (a) Refractive index; (b) extinction coefficient; (c) absorption coefficient; (d) reflection coefficient$

Fig. 5. Calculated refractive index, extinction coefficient, absorption coefficient and reflection coefficient by CsPbBr₃ model under 0‒7 GPa hydrostatic pressure. (a) Refractive index; (b) extinction coefficient; (c) absorption coefficient; (d) reflection coefficient

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Fig. 6. Calculated conductivity and loss function by CsPbBr₃ model under 0‒7 GPa hydrostatic pressure. (a) Conductivity; (b) loss function

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Table 1. Comparison of theoretically and experimentally obtained crystal structures and band gaps of CsPbBr₃when hydrostatic pressure is 0

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Table 1. Comparison of theoretically and experimentally obtained crystal structures and band gaps of CsPbBr₃when hydrostatic pressure is 0

Parameter	Lattice constant a /Å	Unit cell volume V /Å³	Band gap /eV	Cs—Br bond length /Å	Pb—Br bond length /Å	Reference
Experiment result	5.87	202.68	2.36	—	2.96	［29，39］
Theoretical result	5.87	202.26	1.61	4.15	2.94	［2］
	5.99	214.92	2.41	—	—	［4］
	6.00	216.00	1.80	—	—	［5］
	6.01	216.97	1.76	—	3.00	［30，40］
	6.00	216.54	1.80	4.25	3.01	Ours

Table 2. Theoretical photoelectric properties of CsPbBr₃ when hydrostatic pressure is 0 and 2 GPa

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Table 2. Theoretical photoelectric properties of CsPbBr₃ when hydrostatic pressure is 0 and 2 GPa

Pressure /GPa	$ε_{1} (0)$	R（0）/cm^-1	n（0）	$ε_{2, m a x} (ω)$	$K_{m a x} (ω)$	$α_{m a x} (ω)$ /cm^-1	$σ_{m a x} (ω)$	$L_{m a x} (ω)$	Reference
0	4.6	—	2.0	4	—	—	—	2.50	［2］
	4.6	0.134	2.2	4	1.4	—	—	—	［3］
	3.5	0.089	2.0	5	1.3	—	—	—	［43］
	3.5	0.113	2.0	3	1.2	—	—	0.60	［44］
	3.9	0.108	2.0	5	1.3	1.908×10⁵	2.96	1.76	Ours
2	4.5	—	2.0	8	—	3.800×10⁵	—	—	［31］
	3.9	—	—	4	—	—	—	—	［43］
	4.1	0.115	2.0	5	1.2	2.052×10⁵	3.08	1.82	Ours

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Wei He, Xiangnong Wu, Yiwen Zhang. Influences of Hydrostatic Pressure on the Photoelectric Properties of Cubic Phase CsPbBr₃ Materials Based on First Principles[J]. Laser & Optoelectronics Progress, 2024, 61(9): 0916001

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Paper Information

Category: Materials

Received: Apr. 7, 2023

Accepted: May. 24, 2023

Published Online: May. 6, 2024

The Author Email: Xiangnong Wu (xnwu@shnu.edu.cn)

DOI:10.3788/LOP231049

CSTR:32186.14.LOP231049

Topics

laser devices and laser physics

Lasers and Laser Optics

Laser physics

laser manufacturing

Instrumentation, Measurement and Metrology

Table 1. Comparison of theoretically and experimentally obtained crystal structures and band gaps of CsPbBr3when hydrostatic pressure is 0

Table 1. Comparison of theoretically and experimentally obtained crystal structures and band gaps of CsPbBr3when hydrostatic pressure is 0

Table 2. Theoretical photoelectric properties of CsPbBr3 when hydrostatic pressure is 0 and 2 GPa

Table 2. Theoretical photoelectric properties of CsPbBr3 when hydrostatic pressure is 0 and 2 GPa

Table 1. Comparison of theoretically and experimentally obtained crystal structures and band gaps of CsPbBr₃when hydrostatic pressure is 0

Table 1. Comparison of theoretically and experimentally obtained crystal structures and band gaps of CsPbBr₃when hydrostatic pressure is 0

Table 2. Theoretical photoelectric properties of CsPbBr₃ when hydrostatic pressure is 0 and 2 GPa

Table 2. Theoretical photoelectric properties of CsPbBr₃ when hydrostatic pressure is 0 and 2 GPa