The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation

Zhang, Qiaoqiao; Mushahali, Hahaer; Duan, Haiming; Lee, Ming-Hsien; Jing, Qun

doi:10.1016/j.ijleo.2018.10.159

Cited by 22 publications

(9 citation statements)

References 104 publications

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“…Notably, in our measurements, CsPbBr 2 I shows 116%, 133%, and 275% higher d 33 than the CsPbBr 3 , CsPbI 3 , and CsbCl 3 , respectively. This measured d 33 of the CsPbBr 2 I is the highest among the scarcely reported family of piezoelectric cesium metal halide perovskites ( Figure a) [ 21,22,26,46–49 ] and the first of its kind of piezoelectric mixed‐halide type perovskites. The measured d 33 of the CsPbBr 3 in our method is 41 pC N −1 , which exhibits ≈98% similarity to the previously explored value of 40.3 pC N −1 by the PFM.…”

Section: Resultsmentioning

confidence: 83%

Control of Halogen Atom in Inorganic Metal‐Halide Perovskites Enables Large Piezoelectricity for Electromechanical Energy Generation

Khan

Rana

Wang

et al. 2023

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Regulating the strain of inorganic perovskites has emerged as a critical approach to control their electronic and optical properties. Here, an alternative strategy to further control the piezoelectric properties by substituting the halogen atom (I/Br) in the CsPbX3 perovskite (X = Cl, Br) structure is adopted. A series of piezoelectric materials with excellent piezoelectric coefficients (d33) are unveiled. Iodine‐incorporated CsPbBr2I demonstrates the record intrinsic piezoelectric response (d33 ≈47 pC N−1) among all inorganic metal halide perovskites. This leads to an excellent electrical output power of ≈ 0.375 mW (24.8 µW cm−2 N−1) in the piezoelectric energy generator (PEG) which is higher than those of the pristine/mixed perovskite references with CsPbX3 (X = I, Br, Cl). With its structural phase remaining unchanged, the strained CsPbBr2I retains its superior piezoelectricity in both thin film and nanocrystal powder forms, further demonstrating its repeatability and versatility of applications. The origin of high piezoelectricity is found to be due to halogen‐induced anisotropic lattice strain in the unit‐cell along the c‐axis, and octahedral distortion. This study reveals an avenue to design new piezoelectric materials by modifying their halide constituents and paves the way to design efficient PEGs for improved electromechanical energy conversion.

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Section: Resultsmentioning

confidence: 83%

Control of Halogen Atom in Inorganic Metal‐Halide Perovskites Enables Large Piezoelectricity for Electromechanical Energy Generation

Khan

Rana

Wang

et al. 2023

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“…Besides, some Cs-based nonlinear optical (NLO) crystals (not iodates) are also known and reported in the literature [13,15,18,25,35,39,51,63].…”

Section: Introductionmentioning

confidence: 99%

Structural, Electronic, Mechanical, Linear and Nonlinear Optical, and Piezoelectric Properties of CsIO\(_3\) Materials from Ab Initio Study

Belhadj

Lagoun

Taouti

et al. 2021

Jour. Atom. Mol. Conden. Matt. Nano Physics

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In order to explore structure-properties relationship, structural, electronic, elastic, optical (linear and nonlinear), piezoelectric, and electro-optic properties of three cesium iodate CsIO 3 polymorphs (monoclinic; M, rhombohedric; R, cubic; C) have been computed, discussed and compared by means of density functional theory DFT using the Tran and Blaha modified Becke-Johnson potential TB-mBJ and the Generalized Gradient Approximation GGA implemented in WIEN2K code. Also, the Pseudo-Potential Plane Waves method PP-PW and Local Density Approximation LDA embedded in ABINIT code were used. Calculated structural parameters are in agreement with experimental values with both methods and we found that GGA grades are the closest. Band gaps of M and R systems are both direct (4.00 and 5.13 eV respectively) which apparently increases with increasing structural symmetry. The centrosymmetric cubic system C has no apparent band gap and adopt a metallic behaviour. Noncentrosymmetric M and R phases show interesting piezoelectric and nonlinear optical properties with several similarities in electronic characteristics principally related to the pseudo-rhombohedric structure of the monoclinic M-CsIO 3 system.

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“…[14] As another example, MASnI 3 thin films revealed a high d 33,eff of 20.8 pm V −1 with a well-developed butterfly loop. [15] Typically, the experimental piezoelectric coefficient ranged from 0.32 to 38 pm V −1 , [13][14][15][16][17][18][19][20][21] while the theoretical values were in the range of 4.1 to 31.4 pC N −1 , [11,12] which depended on halide composition (e.g., organic-inorganic versus inorganic compounds and B-site substitutions in ABX 3 structure) and the type of material (e.g., single-crystal, nanoparticle, and thin film) as summarized in Table S1 (Supporting Information).The enhanced piezoelectricity achieved by applying the in situ strain here was further verified by demonstrating the…”

mentioning

confidence: 99%

“…Despite the variety of potential anisotropic halide compounds, piezoelectricity in perovskite halides has rarely been demonstrated experimentally, probably because of the difficulty of securing high-quality samples due to the limited availability of appropriate chemical precursors and synthesis methods. Table S1 (Supporting Information) summarizes the reported piezoelectric coefficients of halide materials, [11][12][13][14][15][16][17][18][19][20][21] which were obtained from both experiments and theoretical simulations. Apart from the reported theoretical estimations of piezoelectricity, [11,12] the local piezoresponse as characterized by piezoresponse force microscopy (PFM) is usually used to define the effective piezoelectric coefficient d 33,eff for synthesized halide materials.…”

mentioning

confidence: 99%

“…Table S1 (Supporting Information) summarizes the reported piezoelectric coefficients of halide materials, [11][12][13][14][15][16][17][18][19][20][21] which were obtained from both experiments and theoretical simulations. Apart from the reported theoretical estimations of piezoelectricity, [11,12] the local piezoresponse as characterized by piezoresponse force microscopy (PFM) is usually used to define the effective piezoelectric coefficient d 33,eff for synthesized halide materials. [13][14][15][19][20][21] For example, a d 33,eff value of 6 pm V −1 was reported for methylammonium lead iodide (MAPbI 3 ) thin films as a result of PFM measurements.…”

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confidence: 99%

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Contribution of Anisotropic Lattice‐Strain to Piezoelectricity and Electromechanical Power Generation of Flexible Inorganic Halide Thin Films

Kim

Park

et al. 2022

Advanced Energy Materials

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even higher strain-stress field is likely created within the perovskite lattices than in the case of rigid substrates because of the larger thermal expansion mismatch with the flexible polymer substrates and the operations that induce intense stress, such as bending, stretching, twisting, and folding. [8][9][10] On the other hand, the additional strain present in the flexible perovskite structure can positively influence the piezoelectric properties of the materials, if properly applied, by inducing the extensive distortion of octahedral structure and thus the surface polarization.Herein, we propose a strain-engineering technique that enables intentionally imposing in situ compressive or tensile strain. As a representative all-inorganic halide material, we employed CsPbBr 3 in the form of a flexible thin film to explore its strain-dependent piezoelectricity for use in harvesting electromechanical energy under bending operation. Despite the variety of potential anisotropic halide compounds, piezoelectricity in perovskite halides has rarely been demonstrated experimentally, probably because of the difficulty of securing high-quality samples due to the limited availability of appropriate chemical precursors and synthesis methods. Table S1 (Supporting Information) summarizes the reported piezoelectric coefficients of halide materials, [11][12][13][14][15][16][17][18][19][20][21] which were obtained from both experiments and theoretical simulations. Apart from the reported theoretical estimations of piezoelectricity, [11,12] the local piezoresponse as characterized by piezoresponse force microscopy (PFM) is usually used to define the effective piezoelectric coefficient d 33,eff for synthesized halide materials. [13][14][15][19][20][21] For example, a d 33,eff value of 6 pm V −1 was reported for methylammonium lead iodide (MAPbI 3 ) thin films as a result of PFM measurements. [14] As another example, MASnI 3 thin films revealed a high d 33,eff of 20.8 pm V −1 with a well-developed butterfly loop. [15] Typically, the experimental piezoelectric coefficient ranged from 0.32 to 38 pm V −1 , [13][14][15][16][17][18][19][20][21] while the theoretical values were in the range of 4.1 to 31.4 pC N −1 , [11,12] which depended on halide composition (e.g., organic-inorganic versus inorganic compounds and B-site substitutions in ABX 3 structure) and the type of material (e.g., single-crystal, nanoparticle, and thin film) as summarized in Table S1 (Supporting Information).The enhanced piezoelectricity achieved by applying the in situ strain here was further verified by demonstrating the

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The linear and nonlinear optical response of CsGeX3 (X=Cl, Br, and I): The finite field and first-principles investigation

Cited by 22 publications

References 104 publications

Control of Halogen Atom in Inorganic Metal‐Halide Perovskites Enables Large Piezoelectricity for Electromechanical Energy Generation

Control of Halogen Atom in Inorganic Metal‐Halide Perovskites Enables Large Piezoelectricity for Electromechanical Energy Generation

Structural, Electronic, Mechanical, Linear and Nonlinear Optical, and Piezoelectric Properties of CsIO\(_3\) Materials from Ab Initio Study

Contribution of Anisotropic Lattice‐Strain to Piezoelectricity and Electromechanical Power Generation of Flexible Inorganic Halide Thin Films

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