Ab-initio Study of Structural and Electronic Properties of Perovskite Nanocrystals of the CsSn[Br1−xIx]3 Family

Nematov, Dilshod; Kholmurodov, Kholmirzo; Yuldasheva, D.А.; Rakhmonov, Kh. R.; Khojakhonov, I. T.

doi:10.28991/hij-2022-03-02-03

Cited by 15 publications

(7 citation statements)

References 28 publications

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“…Pure CsSnBr3 was found by Clark et al to undergo a semimetal-semiconductor phase transition [7]. The structural and electronic properties of CsSnBr3 have been repeatedly studied experimentally and theoretically [8][9][10][11][12][13][14][15][16][17], but there are no data in the literature on the optical properties of orthorhombic CsSnBr3 and iodine-doped CsSnBr3 (CsSnBr3-xIx). In this paper, we report on the optical properties of orthorhombic perovskites based on CsSnBr3-xIx.…”

Section: Introductionmentioning

confidence: 99%

Investigation Optical Properties of the Orthorhombic System CsSnBr3-xIx: Application for Solar Cells and Optoelectronic Devices

Nematov

2021

J. Hum. Earth Future

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In this work, to study the optical properties of orthorhombic perovskites of the CsSnBr3-xIx system, spin-orbital and spin-polarized quantum chemical calculations were carried out in the framework of the density functional theory. The effects of electron exchange correlation were taken into account by the modified Becke-Jones exchange-correlation potential (mBJ). It has been established that with an increase in the iodine concentration, the absorption capacity and photoconductivity of these semiconductors increase. Other optical properties were also calculated, such as the real and imaginary parts of the dielectric function, refractive indices, energy loss spectrum, extinction coefficients, and reflection coefficients. The high absorption of these compounds in the infrared, visible and ultraviolet energy ranges allows the use of these perovskites in optical and optoelectronic devices operating in all spectral ranges by controlling and changing their content. Doi: 10.28991/HEF-2021-02-04-08 Full Text: PDF

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Section: Introductionmentioning

confidence: 99%

Investigation Optical Properties of the Orthorhombic System CsSnBr3-xIx: Application for Solar Cells and Optoelectronic Devices

Nematov

2021

J. Hum. Earth Future

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“…Calculations of the geometric structure and optoelectronic properties of Cu2ZnSnS4 doped with selenium after geometry optimization were performed using a full-potential plane wave packet and a local orbit WIEN2k, where the exchange-correlation effects were estimated by the modified TB-mBJ potential [28]. Numerous works state that this exchangecorrelation functional gives an experimentally comparable estimate of the band gap and parameters of optical properties [29][30][31][32][33][34] compared to other known approximations. The scheme and stages of mBJ calculations for evaluating the electronic and optical properties of materials are shown in [35].…”

Section: Crystal Structure and Computation Methodsmentioning

confidence: 99%

On the Optical Properties of the Cu2ZnSn[S1−xSex]4 System in the IR Range

et al. 2022

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Following the recent classification by the European Commission of some elements as critical raw materials (CRM), there is an increasing interest in the development of CRM-free thin film photovoltaic (PV) technologies, including kesterite materials. Moreover, starting with the performance breakthrough reported by IBM in 2010, the efficiency of kesterite-based solar cells steadily progressed in the following years achieving. Therefore, in recent years, there has been a significant research effort to develop kesterite-based devices. However, despite the large number of theoretical and experimental works, many aspects of the problem have not yet been fully studied. Therefore, the issues considered in the article, especially the behavior of the absorption and photoconductivity spectra of the Cu2ZnSn[S1−xSex]4 system, depending on the S/Se ratio, are extremely important and, at the same time, one of the topical and poorly studied problems. In this work, using quantum-chemical calculations in the framework of density functional theory (DFT), we study the optical properties of semiconductor nanocrystals of kesterite Cu2ZnSnS4 doped with Se. Using the WIEN2k package, the concentration dependences of the optical characteristics of nanocrystals of the Cu2ZnSn[S1−xSex]4 system (x = 0.00, 0.25, 0.50, 0.75 and 1.00) were calculated. It is shown that doping with Se at the S position leads to a noticeable improvement in the photoabsorbing properties of these nanocrystals, as well as their photoconductivity in the IR range. The calculated absorption and extinction spectra, as well as the refractive indices and permittivity of the materials under study, are compared with experimental data known from the literature. The data obtained will significantly enrich the existing knowledge about the materials under study and will contribute to the expansion of the field of application of these compounds in optoelectronic devices. HIGHLIGHTS With an increase in the Se concentration, the absorbing properties and photoconductivity of the nanocrystals of the Cu2ZnSn[S1−xSex]4 system increase The optical band gap narrows with increasing Se/S ratio Curves k(ω) and α (ω) correspond to the maxima of e2 (w) Pure Cu2ZnSnSe4 has the maximum absorption in the IR range GRAPHICAL ABSTRACT

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“…It is known that the bandgap varies from one phase to another [48]. Another reason is that DFT calculations still have limits in producing exact band gaps for halide perovskites [49][50][51], even though hybrid functionals are employed.…”

Section: Band Gapsmentioning

confidence: 99%

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

McKinney

et al. 2023

J. Phys.: Condens. Matter

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Perovskite solar cells based on hybrid organic-inorganic lead halide materials have attracted immense interest in recent years due to their enhanced power conversion efficiency. However, the toxic lead element and unstable property of the material limit their applications. With first-principles calculations based on density functional theory, we studied a series of ten lead-free perovskite materials made of cesium, tin, and halogen elements, chlorine (Cl), bromine (Br), and iodine (I). We found that the relative concentrations of the halogen atoms determine the crystal structures and the relative stability of the halide perovskites. Chlorine tends to increase the structural stability, while iodine plays the role of reducing the band gaps of the mixed halide perovskites. Considering the stability and the requirement of suitable band gaps, we identify that, among the ten lead-free halide perovskites, CsSnCl2I, CsSnBr2I, CsSnClBrI, CsSnClI2, CsSnBrI2, and CsSnI3 are the appropriate choices for solar cell applications.

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Ab-initio Study of Structural and Electronic Properties of Perovskite Nanocrystals of the CsSn[Br1−xIx]3 Family

Cited by 15 publications

References 28 publications

Investigation Optical Properties of the Orthorhombic System CsSnBr3-xIx: Application for Solar Cells and Optoelectronic Devices

Investigation Optical Properties of the Orthorhombic System CsSnBr3-xIx: Application for Solar Cells and Optoelectronic Devices

On the Optical Properties of the Cu2ZnSn[S1−xSex]4 System in the IR Range

First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications

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Ab-initio Study of Structural and Electronic Properties of Perovskite Nanocrystals of the CsSn[Br1−xIx]3 Family

Cited by 15 publications

References 28 publications

Investigation Optical Properties of the Orthorhombic System CsSnBr3-xIx: Application for Solar Cells and Optoelectronic Devices

Investigation Optical Properties of the Orthorhombic System CsSnBr3-xIx: Application for Solar Cells and Optoelectronic Devices

On the Optical Properties of the Cu2ZnSn[S1−xSex]4 System in the IR Range

First-principles investigation of stable lead-free halide perovskite materials CsSnCl x Br y I3−x−y for solar cell applications

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First-principles investigation of stable lead-free halide perovskite materials CsSnCl _x Br _y I_3−x−y for solar cell applications