Ab initio study of structural, electronic and optical properties of Be-doped CdS, CdSe and CdTe compounds

Noor, N.A.; Tahir, W.; Aslam, Fatima; Shaukat, A.

doi:10.1016/j.physb.2011.12.107

Cited by 52 publications

(16 citation statements)

References 40 publications

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“…Figure 5a revealed the band structure of CdS sample, where the sample exhibited a semiconductor characteristic with a direct band gap; the valence band maximum (VBM) and the conduction band minimum (CBM) situated at a similar high symmetry Г point. Moreover, the band gap value of CdS is 1.142 eV which in agreement with other previous theoretical studies (1.11 or 1.12 or 1.45 eV (Heyd et al 2005;Noor et al 2012;Deligoz et al 2006)), but it difference from the results obtained from experimental part (2.58 and 2.12 eV for undoped sample annealed in air and N 2 , respectively, Fig. 3).…”

Section: Electronic Analysissupporting

confidence: 91%

Optical and electronic correlation in Mg-doped nano cadmium sulfide

Mohamed

Ahmed

2021

Opt Quant Electron

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Nano Cd 0.9 Mg 0.05 S was synthesized applying the thermolysis technique in air and under flow of nitrogen. Samples obtained exhibited CdS structure with two phases. Rietveld refinement analysis was used to determine the different structure parameters. Analysis of UV-Vis absorption spectra disclosed that the optical band gap of CdS sample prepared in N 2 is less than that of the corresponding sample prepared in air. The optical band gap of CdS (air) sample was decreased as it doped with Mg while it increased as Mg doped CdS (N 2 ) sample. The photoluminescence (PL) intensities of CdS samples were enhanced when they doped with Mg. Moreover, the PL intensity of CdS (air) increased further as it prepared under nitrogen. The emitted PL colors (violet, blue and green) depended on the condition of preparation of the different samples. Density functional theory calculation (DFT) was applied to explain the variation in the optical band gap of CdS upon doping with Mg. DFT calculation revealed that the absorption, refractive index, extinction coefficient, the dielectric properties and photoconductivity response were affected by the kind of defects in the sample. Mg-doped stoichiometric or non-stoichiometric CdS have a non-magnetic nature.

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Section: Electronic Analysissupporting

confidence: 91%

Optical and electronic correlation in Mg-doped nano cadmium sulfide

Mohamed

Ahmed

2021

Opt Quant Electron

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“…It exhibited that CdS has a semiconducting character, while the Fe-doped sample has a metallic nature. The evaluated bandgap of CdS is 1.145 eV which is in agreement with other theoretical studies (1.11-1.45 eV) [49][50][51] but less than acheived ones via optical analysis, Fig. 4.…”

Section: Electronic Analysissupporting

confidence: 91%

Structure, optical and electronic characteristics of iron-doped cadmium sulfide under nonambient atmosphere

Mohamed

Badawi

2021

Appl. Phys. A

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Iron-doped nano CdS was prepared in air and underflow of nitrogen applying the thermolysis technique. The impact of air and nitrogen atmosphere on the crystallinity and the different structure parameters of the obtained samples was investigated using X-ray diffraction measurements and applying Rietveld method. Analysis revealed the presence of two phases for CdS; hexagonal wurtzite and cubic zincblende with phase percentages greatly affected with preparation conditions; sample obtained under N 2 is almost pure hexagonal (97%). The particle morphology was investigated by FE-SEM, and the associated EDS spectra manifested elements percentages in accordance with those intended for preparation. The optical bandgap was greatly affected; compared with samples formed in air, it reduced upon doping with Fe as well as upon preparation under N 2 , it decreased from 2.58 eV for pristine CdS to 1.99 eV for Fe-doped CdS under N 2 . The photoluminescence (PL) intensity was also affected by the condition of preparation and iron doping. Pure and Fe-doped CdS samples emitted violet and blue colors. Density function theory (DFT) calculations were performed to explain the reason for the reduction of the optical bandgap upon doping CdS with Fe. The comparison between different electronic characteristics of pure and Fe-doped CdS samples was explored also by DFT calculation.

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“…where A is a constant, hν is the energy of incident radiation, E g is the bandgap of the material and n is the exponent. The value of n depends on the nature of transition and in the case of CdTe, since the transition is known to be direct allowed ( 15 - 1 ) [40,41], n is taken to be 0.5. By simplifying the above equation, 25 mL TEA experiments 45 min data and for 30 mL TEA 60 min data are used.…”

Section: Optical Bandgaps and Film Compositionsmentioning

confidence: 99%

Correlation between the Solution Chemistry to Observed Properties of CdTe Thin Films Prepared by CBD Method

Gouda¹,

Aniruddha²,

Ramasesha³

2012

JMP

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The promising solar material Cadmium Telluride (CdTe) is successfully deposited on both plain glass and ITO coated glass substrates. Many variations in composition of the solution used for deposition of the film are made to optimize the deposition conditions. The bandgap calculated from optical transmission studies is found to be a function of the Cd/Te atomic ratio in the film. The atomic ratio in the film is a function of the Cd/Te concentration ratio in the solution used in deposition. Based on several experimental data points an equation involving the Cd/Te atomic ratio in the film and the chemistry of the solution is deduced

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Ab initio study of structural, electronic and optical properties of Be-doped CdS, CdSe and CdTe compounds

Cited by 52 publications

References 40 publications

Optical and electronic correlation in Mg-doped nano cadmium sulfide

Optical and electronic correlation in Mg-doped nano cadmium sulfide

Structure, optical and electronic characteristics of iron-doped cadmium sulfide under nonambient atmosphere

Correlation between the Solution Chemistry to Observed Properties of CdTe Thin Films Prepared by CBD Method

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