Effect of anomalous behavior of Be-doping on structural stability, bandgap and optical properties in comparison with Mg-doped BaZrO3 perovskite: insights from DFT calculations

Zeba, I.; Jabeen, Raheela; Ahmad, Riaz; Shakil, M.; Rafique, Muhammad; Rizwan, Muhammad; Bashir, Naila; Gillani, S.S.A.

doi:10.1007/s11082-020-02349-x

“…8a. The main peak of the real part appears after this static value and shifts towards higher energies 2.084 eV, 2.108 eV, 2.128 eV, 2.148 eV, 2.119 eV, 2.135 eV, 2.149 eV, 2.166 eV, 2.180 eV and 2.194 eV as the pressure increases from (5,10,15,20,25,30,35,40,45,50) GPa, respectively. The complex part of dielectric function 2 ( ) plays a significant character in optical properties for every material, which is related to the energy dissipation.…”

Section: Optical Properties Under Static Isotropic Pressurementioning

confidence: 92%

“…Another perovskite, BaZrO3 is also famous for its diverse properties and have been investigated with and without doping and under high pressure [10]. An experimental study showed that the cubic structure of BaZrO3 was transformed to tetragonal phase on applying high pressure.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Ultra-wide bandgap semiconductor behavior of NaCaF3 fluoro-perovskite with external static isotropic pressure and its impact on optical properties: First-principles computation

Gillani¹,

Fatima²,

Shakil³

et al. 2021

Preprint

Self Cite

View full text Add to dashboard Cite

A comprehensive theoretical study to investigate the outcomes of externally applied static isotropic pressure (0 GPa - 50 GPa) on electronic, optical and structural properties of NaCaF3, using density functional theory (DFT) based CASTEP (Cambridge Serial Total Energy Package) code with ultra-soft pseudo-potential USP plane wave and Perdew Burke Ernzerhof (PBE) exchange-correlation functional of Generalized Gradient Approximation (GGA), is reported. The electronic bandgap shows the increasing trend 4.773 eV - 6.203 eV (direct bandgap) with increasing external pressure. The increase in bandgap is significant up to 20 GPa as compared to higher external pressures. The mystery of increasing band gap is nicely decoded by total density of states (TDOS) and elemental partial density of states (EPDOS). Optical properties have been calculated to analyze the impact of increment in band gap on them. We observed that highest peak of energy loss function L(w) shows the blue shift which confirms the increment of band gap. At zero photon energy, for 0 GPa, the static refractive index n(w) has value of 1.4456. After applying external pressure, there is a slight increase in n(w) which favors the semiconducting behavior of ternary compound. The energy points at which the absorption peak is maxima, the refractive index has lowest value.

show abstract

“…The threshold energy is a specific amount of electromagnetic radiation that the substance quickly absorbs. The properties are interlinked with each other with the following equations [37,38]. Where ( )…”

Section:  Optical Propertiesmentioning

confidence: 99%

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr₃ under the effect of stress

Zaidi¹,

Khan²,

Gillani³

et al. 2022

Mater. Res. Express

Self Cite

View full text Add to dashboard Cite

The computational Generalized Gradient Approximations (GGA) are applied on cubic Cesium Lead Bromide (CsPbBr3) with different stress values of 0, 5, 10, and 15 GPa for a supercell with PBE exchange relationship parameters to study the structural, mechanical, and optoelectronic characteristics. This study aims to determine how pressure affects structural and electronic properties, how optical behaviour changes in reaction to electronic change, and how mechanical properties change as a result. The structure remains cubic, and there is no phase shift, but a reduction in the lattice parameters is seen. The reduction in band gap (1.900 eV) is found from 0-15 GPa and zero at 17 GPa. The partial densities of states (PDOS) of bulk CsPbBr3, Cs, Pb, and Br are also calculated. The partial density states PDOS of bulk CsPbBr3 show that in the valence band range, the sharpest observed peak is for d-states, while in the conduction region, the sharpest peak is for p-states and then for s-states. The significant variation in values of absorption, conductivity (imaginary and real), dielectric function (imaginary and real), loss function, reflectivity, and refractive index (imaginary and real) are found by applying stresses of 0, 5, 10, 15 GPa. Using the energy deformation relationship, the elastic constants are computed. From these constants, various mechanical characteristics such as the bulk modulus, shear modulus, Young modulus, and Poisson ratio are derived and discussed. Additionally, it is a good component in optoelectronic devices due to its high refractive index, absorption, reflectivity, and conductivity.

show abstract

“…The threshold energy is a specific amount of electromagnetic radiation that the substance quickly absorbs. The properties are interlinked with each other with the following equations [28]- [29].…”

Section: Optical Propertiesmentioning

confidence: 99%

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr3 under the effect of stress

Zaidi

¹

,

Khan

²

,

Gillani

³

et al. 2022

Preprint

1

0

View full text Add to dashboard Cite

The computational Generalized Gradient Approximations (GGA) are applied on cubic Cesium Lead Bromide (CsPbBr3) with different stress values of 0, 5, 10, and 15 GPa for a supercell with PBE exchange relationship parameters to study the structural, mechanical, and optoelectronic characteristics. This study aims to determine how pressure affects structural and electronic properties, how optical behaviour changes in reaction to electronic change, and how mechanical properties change as a result. The structure remains cubic, and there is no phase shift, but a reduction in the lattice parameters is seen. The reduction in band gap (1.900 eV) is found from 0-15 GPa and zero at 17 GPa. The partial densities of states (PDOS) of bulk CsPbBr3, Cs, Pb, and Br are also calculated. The partial density states PDOS of bulk CsPbBr3 show that in the valence band range, the sharpest observed peak is for d-states, while in the conduction region, the sharpest peak is for p-states and then for s-states. The significant variation in values of absorption, conductivity (imaginary and real), dielectric function (imaginary and real), loss function, reflectivity, and refractive index (imaginary and real) are found by applying stresses of 0, 5, 10, 15 GPa. Using the energy deformation relationship, the elastic constants are computed. From these constants, various mechanical characteristics such as the bulk modulus, shear modulus, Young modulus, and Poisson ratio are derived and discussed. Additionally, it is a good component in optoelectronic devices due to its high refractive index, absorption, reflectivity, and conductivity.

show abstract

Effect of anomalous behavior of Be-doping on structural stability, bandgap and optical properties in comparison with Mg-doped BaZrO3 perovskite: insights from DFT calculations

Cited by 23 publications

References 62 publications

Ultra-wide bandgap semiconductor behavior of NaCaF3 fluoro-perovskite with external static isotropic pressure and its impact on optical properties: First-principles computation

Ultra-wide bandgap semiconductor behavior of NaCaF3 fluoro-perovskite with external static isotropic pressure and its impact on optical properties: First-principles computation

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr₃ under the effect of stress

A comprehensive DFT study to evaluate the modulation in the band gap, elastic, and optical behaviour of CsPbBr3 under the effect of stress

Contact Info

Product

Resources

About