The electronic structure, elastic properties, dynamical stability and thermoelectric properties of rock-salt and orthorhombic phases of CdS: First-principles calculations

Feng, Xiaoyue; Xue, Feng-ning; Zhao, Peng-bo; Lu, Yuhao

doi:10.1016/j.ssc.2022.114878

Cited by 5 publications

(2 citation statements)

References 30 publications

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“…Cadmium sulfide (CdS) is a direct band gap II-VI semiconductor of 2.42 eV. It has been broadly used in solar cells (as a window layer), photosensors, and optoelectronic devices owing to its suitable optical band gap, low electrical resistivity, and low cost [1][2][3][4][5][6]. Besides, CdS thin films can be prepared at reasonably low temperatures compared to TiO 2 [6].…”

Section: Introductionmentioning

confidence: 99%

Gamma radiation effect on the structural and optical properties of CdS thin films prepared by spray pyrolysis technique

Farroh,

Zaghlool,

Boshta

2023

Phys. Scr.

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One way to increase the solar cell efficiency is to increase the range of transmitted visible light throughout the window layer. This could be achieved via broadening its band gap; an aim that could be attained through doping and/or irradiation technique. In this way, cadmium sulfide (CdS) thin films have been successfully prepared on pre-heated glass substrates at 400 °C by spray pyrolysis technique and the effect of gamma radiation dose on the structural and optical properties of CdS thin films has been investigated in the range of 250 to 450 Gy. The XRD results manifest the formation of hexagonal phase of CdS with a crystallite size of 58.73 nm, which decreased to 47.26 nm after exposure to 350 Gy. Also, the SEM micrographs show the formation of some randomly oriented groups of nano-rods on the surface of highly condensed nanorods of CdS thin film. The optical investigation illustrates that a blue shift in the optical gap from 2.4 to 3.34 eV has been occurred as the radiation dose reached 350 Gy. The sensitivity of the films to the applied dose has approached 0.005 eV/Gy. Moreover, the shifted band gap exhibited less fading up to 74 days.

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Section: Introductionmentioning

confidence: 99%

Gamma radiation effect on the structural and optical properties of CdS thin films prepared by spray pyrolysis technique

Farroh,

Zaghlool,

Boshta

2023

Phys. Scr.

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“…First-principles calculations based on density-functional theory hav obtain information at the atomic and electronic microscopic level, wh unique advantage in studying the crystal structure, mechanical properties properties of IMCs [11][12][13]. Therefore, first-principles calculations have b ingly popular among researchers in the study of IMCs [14][15][16]. In this pap IMCs (CeAl4Ni, Ce4Al23Ni6, CeAl5Ni2, CeAl3Ni2, CeAlNi4, CeAl2Ni, and been investigated using first-principles calculations in the Al-Ni-Ce system tributions in the Al-Ni-Ce system are presented in Figure 1 [17,18].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Elastic Properties and Electronic Properties of Al-Ni-Ce Ternary Intermetallic Compounds

Ling,

Hu,

Wang

et al. 2023

Metals

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The materials of the Al-Ni-Ce ternary system have promising application potential in additive manufacturing, and the systematic study of Al-Ni-Ce IMCs is an important part of the design and performance development of Al-Ni-Ce alloys. In this paper, the mechanical properties and electronic properties of seven major Al-Ni-Ce IMCs are studied using first-principles calculations, and the differences in their mechanical properties are discussed. The enthalpy of formation and cohesion energy of the Al-Ni-Ce IMCs showed that Ce4Al23Ni6 had the highest enthalpy of formation and cohesion energy, which were −49.57 kJ/mol and −4.47 kJ/mol, respectively. This demonstrated that all Al-Ni-Ce IMCs had excellent thermodynamic stability. The elastic modulus calculation of the Al-Ni-Ce IMCs showed that the Young’s modulus of CeAl3Ni2 was the largest at 178.15 GPa, the bulk modulus of CeAlNi4 was the largest at 125.78 GPa, and the shear modulus of CeAlNi2 was the largest at 62.53 GPa. This proved that among the Al-Ni-Ce IMCs, CeAl3Ni2 had the greatest stiffness, CeAlNi4 had the strongest resistance to uniform deformation, and CeAl3Ni2 had the strongest resistance to plastic deformation. The electronic density of states of Al-Ni-Ce IMCs was analyzed, and the results showed that the main bonding types of Al-Ni-Ce IMCs were metallic and covalent bonds. This work can provide a theoretical basis for the material design and development of the Al-Ni-Ce ternary system.

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Computational study of structural, thermoelectric, elastic and optoelectronic properties of new halide perovskites CsRbTeX6 (X = I, Br and Cl) for solar cell applications

Harbi

Aziz

Moutaabbid

2023

Inorganic Chemistry Communications

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The electronic structure, elastic properties, dynamical stability and thermoelectric properties of rock-salt and orthorhombic phases of CdS: First-principles calculations

Cited by 5 publications

References 30 publications

Gamma radiation effect on the structural and optical properties of CdS thin films prepared by spray pyrolysis technique

Gamma radiation effect on the structural and optical properties of CdS thin films prepared by spray pyrolysis technique

First-Principles Study of Elastic Properties and Electronic Properties of Al-Ni-Ce Ternary Intermetallic Compounds

Computational study of structural, thermoelectric, elastic and optoelectronic properties of new halide perovskites CsRbTeX6 (X = I, Br and Cl) for solar cell applications

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