Theoretical investigations on electronic and optical properties of half heusler alloy,FeNbSb for opto-electronic applications

Kumar, Arvind; Jharwal, Swati; Prajapati, Brijmohan; Kumar, Manish; Singh, V. P.; Singh, Rishi Pal

doi:10.1007/s11082-022-03919-x

Cited by 3 publications

(2 citation statements)

References 26 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…At low frequencies, free-carrier absorption makes up the majority of the contribution. The contribution from interband transitions becomes predominant at higher frequencies ε 2 ( ω ) = { 4 π N normalf e 2 τ m * ω false( 1 + ω 2 τ 2 false) } + { 8 3 π ω 2 ∑ n ∑ n ′ 0.25em ∫ BZ false| P nn false′ ( k ) false| 2 dS k ∇ ω nn ′ ( k ) } …”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO₂ Phases: A Density Functional Theory Approach

Patel,

Dabhi,

Vora

2023

ACS Omega

View full text Add to dashboard Cite

The significance of strontium oxide (SrO) and strontium peroxide (SrO2) is currently being investigated as one of the countless potential uses for green energy. However, few studies have examined the distinctive properties of several phases of SrO and SrO2. In order to fill this research gap, we have conducted a study on their various properties through “density functional theory (DFT)” under ideal conditions. This includes the study of electronic, optical, thermodynamic, and thermoelectric properties of the above-mentioned materials. For this study, the “Quantum Espresso” tool in DFT using Perdew–Burke–Ernzerhof-generalized-gradient approximation (PBE-GGA) as the exchange–correlation functional and “Optimized Norm-Conserving Vanderbilt (ONCV)” as the pseudopotential has been used. The face-centered cubic (FCC), body-centered cubic (BCC), hexagonal-1, and hexagonal-2 phases of SrO and the tetragonal and orthorhombic phases of SrO2 have been selected for the aforesaid study, for which some structural information has already been available. During this study, the energy band gap as an electronic property; the dielectric constant, refractive index, absorption coefficient, reflectivity, and energy loss function as optical properties; entropy, heat capacity, Debye temperature, and Debye sound velocity as thermodynamic properties; and the Seebeck coefficient, thermal conductivity, electrical conductivity, and figure of merit as thermoelectric properties have been investigated. In addition, phonon dispersion curves and formation energies have been used to confirm the dynamical stability and thermodynamic stability, respectively, for all of the materials mentioned above. The curve showed that the FCC, hexagonal-1, and hexagonal-2 phases of “SrO” are dynamically stable. These materials have good optoelectronic properties and can be used in ultraviolet sensors due to their intermediate band gap and highest material response in the ultraviolet range. In terms of thermoelectric property, the maximum value of “figure of merit” for the above material has been achieved up to 0.5. Satisfactory agreement has been found between the current findings and the known theoretical and experimental findings.

show abstract

Section: Resultsmentioning

confidence: 99%

“…At low frequencies, free-carrier absorption makes up the majority of the contribution. The contribution from interband transitions becomes predominant at higher frequencies …”

Section: Resultsmentioning

confidence: 99%

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO₂ Phases: A Density Functional Theory Approach

Patel,

Dabhi,

Vora

2023

ACS Omega

View full text Add to dashboard Cite

show abstract

Optical properties and electronic structure of half-Heusler GdNiSb alloy: Experiment and first-principles calculations

Knyazev,

Baidak,

Kuz’min

et al. 2024

Opt Quant Electron

View full text Add to dashboard Cite

Study of the physical properties of the half-heusler XBrH with (X= sr, Ca and mg) compounds

Jabar,

Benyoussef,

Bahmad

2025

Materials Science in Semiconductor Processing

View full text Add to dashboard Cite

Theoretical investigations on electronic and optical properties of half heusler alloy,FeNbSb for opto-electronic applications

Cited by 3 publications

References 26 publications

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO₂ Phases: A Density Functional Theory Approach

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO₂ Phases: A Density Functional Theory Approach

Optical properties and electronic structure of half-Heusler GdNiSb alloy: Experiment and first-principles calculations

Study of the physical properties of the half-heusler XBrH with (X= sr, Ca and mg) compounds

Contact Info

Product

Resources

About

Theoretical investigations on electronic and optical properties of half heusler alloy,FeNbSb for opto-electronic applications

Cited by 3 publications

References 26 publications

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO2 Phases: A Density Functional Theory Approach

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO2 Phases: A Density Functional Theory Approach

Optical properties and electronic structure of half-Heusler GdNiSb alloy: Experiment and first-principles calculations

Study of the physical properties of the half-heusler XBrH with (X= sr, Ca and mg) compounds

Contact Info

Product

Resources

About

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO₂ Phases: A Density Functional Theory Approach

Investigating Electronic, Optical, Thermodynamic, and Thermoelectric Properties of SrO and SrO₂ Phases: A Density Functional Theory Approach