First principles study on optical and thermal properties of BaTiS3

Gillani, Saher Fatima; Yasmin, Nazia; Usman, Zahid; Khan, Hasan M.; Safdar, Muhammad; Mirza, Misbah

doi:10.1016/j.ijleo.2022.169196

Cited by 4 publications

(3 citation statements)

References 19 publications

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“…Moreover, a blue-marked region located at 800-1600 nm corresponds to the gentle absorption edge in the optical absorption spectrum (Figure S4, Supporting Information) and the irregular oscillation region in the reflection spectrum (Figure S5, Supporting Information). Although the theoretically calculated band structures of BaTiS 3 have been widely reported, [26,39] the practical experimental results are still rarely known by researchers. Therefore, ultraviolet photoelectron spectroscopy (UPS) measurement of BaTiS 3 is performed.…”

Section: Optical Properties and Band Structurementioning

confidence: 99%

Strongly Anisotropic Quasi‐1D BaTiS₃ Chalcogenide Perovskite for Near‐Infrared Polarized Photodetection

Yang

Fan

et al. 2022

Advanced Optical Materials

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One‐dimensional (1D) crystal‐structural materials have attracted extensive attention for polarization detection because of the strong anisotropy. Barium titanium sulfide (BaTiS3), a quasi‐1D chalcogenide perovskite, demonstrates a great potential for polarization detection stemming from the giant optical anisotropy. Whereas, the photoelectric properties of BaTiS3 and its direct application in polarized photodetector are less studied. Herein, quasi‐1D BaTiS3 is introduced in polarized photodetection for the first time. The needle‐like BaTiS3 single crystals are successfully prepared by a modified chemical vapor transport process. The BaTiS3 single crystal demonstrates a narrow bandgap of 0.8 eV, an n‐type intrinsic conductivity, and a more than 300 cm2 V−1 s−1 mobility along the c‐axis. Then, an Ag/BaTiS3/Ag photoconductive detector is fabricated. It shows a broad detection wavelength ranging from visual light to 1550 nm and high responsivity of ≈1.22 A W−1. Moreover, an orthogonal reverse property of polarization photocurrent is observed under the excitation energy of 1.70 eV and 1.96 eV. These comprehensive characteristics can promote the application of the quasi‐1D BaTiS3 in near‐infrared polarized photodetection.

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Section: Optical Properties and Band Structurementioning

confidence: 99%

Strongly Anisotropic Quasi‐1D BaTiS₃ Chalcogenide Perovskite for Near‐Infrared Polarized Photodetection

Yang

Fan

et al. 2022

Advanced Optical Materials

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“…We looked at how the presence of external stress alters the physical properties, including electronic bandgap, to define the electric characteristics of Ca 3 AsBr 3 . Understanding elastic constants, anisotropy, and moduli is essential to appreciate a compound’s potential for device construction applications fully. − On the other hand, the anticipated pressure-sensitive electrical and optical properties are crucial for comprehending the suitability of the investigated materials for optoelectronic applications. , A number of these aspects motivate us to do more theoretical research utilizing the ab initio density functional theory (DFT) procedure, a well-liked technique for forecasting new energy substances based on the electrical, mechanical, and optical properties of these compounds.…”

Section: Introductionmentioning

confidence: 99%

“… 34 − 36 On the other hand, the anticipated pressure-sensitive electrical and optical properties are crucial for comprehending the suitability of the investigated materials for optoelectronic applications. 37 , 38 A number of these aspects motivate us to do more theoretical research utilizing the ab initio density functional theory (DFT) procedure, a well-liked technique for forecasting new energy substances based on the electrical, mechanical, and optical properties of these compounds.…”

Section: Introductionmentioning

confidence: 99%

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca₃AsBr₃: An Ab Initio Investigation

Ul Islam,

Das,

Khadka

et al. 2024

ACS Omega

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Inorganic metal halide solar cells made from perovskite stand out for having outstanding efficiency, cheap cost, and simple production processes and recently have generated attention as a potential rival in photovoltaic technology. Particularly, lead-free Ca 3 AsBr 3 inorganic materials have a lot of potential in the renewable industry due to their excellent qualities, including thermal, electric, optoelectronic, and elastic features. In this work, we thoroughly analyzed the stress-driven structural, mechanical, electrical, and optical properties of Ca 3 AsBr 3 utilizing first-principles theory. The unstressed planar Ca 3 AsBr 3 compound's bandgap results in 1.63 eV, confirming a direct bandgap. The bandgap within this compound could have changed by applying hydrostatic stress; consequently, a semiconductorto-metallic transition transpired at 50 GPa. Simulated X-ray diffraction further demonstrated that it maintained its initial cubic form, even after external disruption. Additionally, it has been shown that an increase in compressive stress causes a change of the absorption spectra and the dielectric function with a red shift of photon energy at the lower energy region. Because of the material's mechanical durability and increased degree of ductility, demonstrated by its stress-triggered mechanical characteristics, the Ca 3 AsBr 3 material may be suitable for solar energy applications. The mechanical and optoelectronic properties of Ca 3 AsBr 3 , which are pressure sensitive, could potentially be advantageous for future applications in optical devices and photovoltaic cell architecture.

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Difference of solidophilic atoms in collectors: Enlightenments for flotation separation of spodumene and feldspar

Zhou

Xie

et al. 2023

Applied Surface Science

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First principles study on optical and thermal properties of BaTiS3

Cited by 4 publications

References 19 publications

Strongly Anisotropic Quasi‐1D BaTiS₃ Chalcogenide Perovskite for Near‐Infrared Polarized Photodetection

Strongly Anisotropic Quasi‐1D BaTiS₃ Chalcogenide Perovskite for Near‐Infrared Polarized Photodetection

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca₃AsBr₃: An Ab Initio Investigation

Difference of solidophilic atoms in collectors: Enlightenments for flotation separation of spodumene and feldspar

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First principles study on optical and thermal properties of BaTiS3

Cited by 4 publications

References 19 publications

Strongly Anisotropic Quasi‐1D BaTiS3 Chalcogenide Perovskite for Near‐Infrared Polarized Photodetection

Strongly Anisotropic Quasi‐1D BaTiS3 Chalcogenide Perovskite for Near‐Infrared Polarized Photodetection

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca3AsBr3: An Ab Initio Investigation

Difference of solidophilic atoms in collectors: Enlightenments for flotation separation of spodumene and feldspar

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Strongly Anisotropic Quasi‐1D BaTiS₃ Chalcogenide Perovskite for Near‐Infrared Polarized Photodetection

Strongly Anisotropic Quasi‐1D BaTiS₃ Chalcogenide Perovskite for Near‐Infrared Polarized Photodetection

Effect of Low to High Pressure on the Structural, Mechanical, Electrical, and Optical Properties of Inorganic Material Ca₃AsBr₃: An Ab Initio Investigation