First-principle calculations of structural, electronic, optical, elastic and thermal properties of 
                $$\hbox {MgXAs}_{2}$$
                
                    
                                    
                        
                            MgXAs
                            2
                        
                    
                
             (
                $$\hbox {X}=\hbox {Si}, \hbox {Ge}$$

Cheddadi, S.; Boubendira, Khaled; Meradji, H.; Ghémid, S.; Hassan, F. El Haj; Lakel, Saïd; Khenata, R.

doi:10.1007/s12043-017-1486-9

Cited by 21 publications

(3 citation statements)

References 22 publications

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“…Knowledge of both real and imaginary parts of the dielectric function allows calculating important optical functions [59]. The following complex optical dielectric function is usually used to describe the optical properties of a solid material, interrelated with photon and electron interactions [60]. ɛ * = ɛ 1( ω ) + jɛ 2( ω ) ε 1( ω ) as real part and ε 2( ω ) as imaginary part of the complex are associated with electronic polarizability and electronic absorption of the material, respectively [61].…”

Section: Resultsmentioning

confidence: 99%

“…The main contributions to the optical spectra are derived from the top valence band (VB) to the lower conduction bands (CB), known as the fundamental absorption edge. The critical points obtained are associated with the band-gap values [60]. Metallic, semiconducting or insulating characteristics of a material can be determined from the electronic properties [66].…”

Section: Resultsmentioning

confidence: 99%

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Structural and Optical Characteristics of PVA:C-Dot Composites: Tuning the Absorption of Ultra Violet (UV) Region

et al. 2019

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: In this work the influence of carbon nano-dots (CNDs) on absorption of ultra violet (UV) spectra in hybrid PVA based composites was studied. The FTIR results reveal the complex formation between PVA and CNDs. The shifting was observed in XRD spectrum of PVA:CNDs composites compared to pure PVA. The Debye-Scherrer formula was used to calculate the crystallite size of CNDs and crystalline phases of pure PVA and PVA:CNDs composites. The FESEM images emphasized the presence and dispersion of C-dots on the surface of the composite samples. From the images, a strong and clear absorption was noticed in the spectra. The strong absorption that appeared peaks at 280 nm and 430 nm can be ascribed to the n-π* and π-π* transitions, respectively. The absorption edge shifted to lower photon energy sides with increasing CNDs. The luminescence behavior of PVA:CNDs composite was confirmed using digital and photo luminescence (PL) measurements. The optical dielectric constant which is related to the density of states was studied and the optical band gap was characterized accurately using optical dielectric loss parameter. The Taucs model was used to determine the type of electronic transition in the samples.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Structural and Optical Characteristics of PVA:C-Dot Composites: Tuning the Absorption of Ultra Violet (UV) Region

et al. 2019

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“…The other optical parameters, such as reflectivity [35], absorption coefficient (α) [35], refractive index [36], and extinction coefficient [36] can be calculated as follows,…”

Section: Optical Propertiesmentioning

confidence: 99%

Electronic, optical and thermoelectric properties of halide double perovskites Rb₂AgInX₆ (X = Cl, Br, I)

Hnuna¹,

Pachuau²

2023

Phys. Scr.

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In the last decades, lead-based perovskites have been substantially investigated due to their superior efficiency in photovoltaics. However, owing to the harmful effect of lead, the search for other environmentally friendly materials is vital. Recently, halide double perovskites have gained attention due to their environmental friendliness and potential applications in solar cells and thermoelectric devices. The energy gap, optical and thermoelectric parameters of Rb2AgIn(Cl/Br/I)6 halide double perovskites compounds were investigated using Wien2k and BoltzTraP2 code based on DFT. The energy gap was 2.62 eV, 1.74, and 0.56 eV for Rb2AgIn(Cl/Br/I)6 at the Γ-points, which were direct bandgaps. More states were localized near the upper valence band, closer to the fermi energy, than near the lower conduction band, suggesting that Rb2AgIn(Cl/Br/I)6 was p-type. The fundamental edge of absorption arises at 2.48 eV, 1.67 eV, and 0.45 eV for Rb2AgIn(Cl/Br/I)6. The optical bandgaps calculated using the Tauc plot were 2.59 eV, 1.7 eV, and 0.49 eV for Rb2AgIn(Cl/Br/I)6. The first absorption band illustrates that these halide double perovskite compounds show high α(ω) in the visible spectrum, with maximum absorption in the UV region. The Seebeck coefficient was positive, indicating the presence of p-type carriers. The calculated hole concentrations at room temperature were 3.08 x 1020 cm-3, 1.72 x 1020 cm-3, and 8.37 x 1019 cm-3 for Rb2AgInCl6, Rb2AgInBr6 and Rb2AgInI6 respectively. Large Seebeck coefficients with high thermoelectric efficiencies (greater than unity at room temperature) were observed for these halide double perovskites compounds.

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Hydrostatic Pressure Effect on Mechanical Stability and Optoelectronic Properties of MgGeAs2-Chalchopyrite

et al. 2020

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First-principle calculations of structural, electronic, optical, elastic and thermal properties of $$\hbox {MgXAs}_{2}$$ MgXAs 2 ( $$\hbox {X}=\hbox {Si}, \hbox {Ge}$$

Cited by 21 publications

References 22 publications

Structural and Optical Characteristics of PVA:C-Dot Composites: Tuning the Absorption of Ultra Violet (UV) Region

Structural and Optical Characteristics of PVA:C-Dot Composites: Tuning the Absorption of Ultra Violet (UV) Region

Electronic, optical and thermoelectric properties of halide double perovskites Rb₂AgInX₆ (X = Cl, Br, I)

Hydrostatic Pressure Effect on Mechanical Stability and Optoelectronic Properties of MgGeAs2-Chalchopyrite

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First-principle calculations of structural, electronic, optical, elastic and thermal properties of $$\hbox {MgXAs}_{2}$$ MgXAs 2 ( $$\hbox {X}=\hbox {Si}, \hbox {Ge}$$

Cited by 21 publications

References 22 publications

Structural and Optical Characteristics of PVA:C-Dot Composites: Tuning the Absorption of Ultra Violet (UV) Region

Structural and Optical Characteristics of PVA:C-Dot Composites: Tuning the Absorption of Ultra Violet (UV) Region

Electronic, optical and thermoelectric properties of halide double perovskites Rb2AgInX6 (X = Cl, Br, I)

Hydrostatic Pressure Effect on Mechanical Stability and Optoelectronic Properties of MgGeAs2-Chalchopyrite

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Product

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Electronic, optical and thermoelectric properties of halide double perovskites Rb₂AgInX₆ (X = Cl, Br, I)