Optical, electronic, and mechanical properties of p-type conductive oxide BaBiO3: A density functional theory study

Gao, Juan; Zeng, Wei; Tang, Bin; Zhong, Mi; Liu, Qi‐Jun

doi:10.1016/j.cplett.2020.138054

Cited by 10 publications

(7 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Furthermore, the bottom of the CB and the top of the VB based on the band morphology inspection inspire us to calculate the effective mass, which can predict the charge transport behaviors. The effective masses of electrons ( m e * ) and holes ( m h * ) for the CB and the VB have been calculated, respectively, using the following equation: 33 where k is the wave vector, ε( k ) is the eigenvalue of the energy band at the wave vector, k , and ℏ is the reduced Planck constant. It is obvious from the equation that the value of m * has an inverse relationship with the curvature of the electronic band dispersions.…”

Section: Resultsmentioning

confidence: 99%

“…The average effective masses m dc and m dv at the CB and the VB, respectively, are calculated using standard formulae that can be found elsewhere. 33 , 34 …”

Section: Resultsmentioning

confidence: 99%

“…The transparency T (ω) of any material can be estimated with the help of the absorption coefficient, α(ω), and reflectivity, R (ω), data as follows: 33 ω and t are the light frequency and thickness of the material, respectively. Lower values of the absorption coefficient or the reflectivity result in the higher value of the transparency as indicated from the above equation.…”

Section: Resultsmentioning

confidence: 99%

“…The calculated carrier effective masses ( m e * m and m h * m ), average effective masses ( m dc and m dv ) in the CB and VB, respectively, using HSE06 functionals, and band gaps (in eV) for boron sub-sulfide (B 12 S) and boron sub-selenide (B 12 Se) compounds are displayed in Table . The average effective masses m dc and m dv at the CB and the VB, respectively, are calculated using standard formulae that can be found elsewhere. , …”

Section: Resultsmentioning

confidence: 99%

See 3 more Smart Citations

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

et al. 2021

View full text Add to dashboard Cite

Boron-rich chalcogenides have been predicted to have excellent properties for optical and mechanical applications in recent times. In this regard, we report the electronic, optical, and mechanical properties of recently synthesized boron-rich chalcogenide compounds B 12 X (X = S and Se) using density functional theory for the first time. The effects of exchange and correlation functionals on these properties are also investigated. The consistency of the obtained crystal structure with the reported experimental results has been checked in terms of lattice parameters. The considered materials are mechanically stable, brittle, and elastically anisotropic. Furthermore, the elastic moduli and hardness parameters are calculated, which show that B 12 S can be treated as a prominent member of the hard materials family compared to B 12 Se. The origin of differences in hardness is explained on the basis of density of states near the Fermi level. Reasonably good values of fracture toughness and the machinability index for B 12 X (X = S and Se) are reported. The melting point, T m , for the B 12 S and B 12 Se compounds suggests that both solids are stable, at least up to 4208 and 3577 K, respectively. Indirect band gaps of B 12 S (2.27 eV) and B 12 Se (1.30 eV) are obtained using the HSE06 functional. The energy gaps using local density approximation (LDA) and generalized gradient approximation (GGA) are found to be significantly lower. The electrons of the B 12 Se compound show a lighter average effective mass than that of the B 12 S compound, which signifies a higher mobility of charge carriers in B 12 Se. The optical properties such as the dielectric function, refractive index, absorption coefficient, reflectivity, and loss function are characterized using GGA-PBE and HSE06 methods and discussed in detail. These compounds possess bulk optical anisotropy, and excellent absorption coefficients in the visible-light region along with very low static values of reflectivity spectra (range of 7.42–14.0% using both functionals) are noted. Such useful features of the compounds under investigation show promise for applications in optoelectronic and mechanical sectors.

show abstract

Section: Resultsmentioning

confidence: 99%

“…The average effective masses m dc and m dv at the CB and the VB, respectively, are calculated using standard formulae that can be found elsewhere. 33 , 34 …”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

See 2 more Smart Citations

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

et al. 2021

View full text Add to dashboard Cite

show abstract

“…In most cases of semiconducting materials, the functionals of LDA-CAPZ and GGA-PBE underestimate the band gap [20,21]. It is reported that the Heyd-Scuseria-Ernzerhof hybrid functional (HSE06) is one of the approaches that is used to calculate a more accurate band gap of semiconducting materials [22][23][24][25]. Therefore, we have tried to explore the band gap using HSE06 along with LDA-CAPZ and GGA-PBE.…”

Section: Electronic Properties Electron Density Difference and Mullik...mentioning

confidence: 99%

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

Hossain

Ali

Uddin

et al. 2021

Journal of Applied Physics

View full text Add to dashboard Cite

In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility, Poisson's ratio), electronic, optical, and thermodynamic properties of novel boron-rich compounds B 6 X (X = S, Se) have been explored using density functional theory. The estimated structural lattice parameters were consistent with the prior report. The mechanical and dynamical stability of these compounds have been established theoretically. The materials are brittle in nature and elastically anisotropic. The value of fracture toughness, K IC for the B 6 S and B 6 Se are ~ 2.07 MPam 0.5 , evaluating the resistance to limit the crack propagation inside the materials. Both B 6 S and B 6 Se compounds possess high hardness values in the range 31-35 GPa, and have the potential to be prominent members of the class of hard compounds. Strong covalent bonding and sharp peak at low energy below the Fermi level confirmed by partial density of states (PDOS) resulted in the high hardness. The profile of band structure, as well as DOS, assesses the indirect semiconducting nature of the titled compounds. The comparatively high value of Debye temperature (Θ D ), minimum thermal conductivity (K min ), lattice thermal conductivity (k ph ), low thermal expansion coefficient, and low density suggest that both boron-rich chalcogenides might be used as thermal management materials. Large absorption capacities in the mid ultraviolet region (3.2-15 eV) of the studied materials and low reflectivity (~16 %) are significantly noted. Such favorable features give promise to the compounds under investigation to be used in UV surface-disinfection devices as well as medical sterilizer equipment applications. Excellent correlations are found among all the studied physical properties of these compounds.

show abstract

Electronic structure and optical absorption property of BaTiO₃/BiCoO₃

Wei,

Pang,

Pang

et al. 2023

Surface & Interface Analysis

View full text Add to dashboard Cite

In this paper, we calculated the different forms of BaTiO3/BiCoO3 composite structure, predicting their visible light absorption performance based on the electronic structure using the first principles calculations. Firstly, six possible compounds that come from BaTiO3 and BiCoO3 were constructed. By calculating the different antiferromagnetic (AFM) structures of strip, columnar, and layered composite structures, it is found that the ground state of the composite structure changes to G‐type AFM structure from C‐type AFM structure of pure BiCoO3 under the influence of BaTiO3. Energy band calculations show that band gaps of three composite structures are smaller than those of pure BaTiO3 and pure BiCoO3. Furthermore, density of states analysis shows that the conduction band minimum (CBM) and valence band maximum (VBM) of three composite structures are mainly from the contribution of Co 3d and O 2p. For the characteristic that CBM and VBM of materials come from different atoms, it would reduce the recombination opportunities of electrons and holes and is conducive to the increase of photoelectric conversion efficiency under visible light irradiation. The calculation of optical properties shows that optical absorption coefficients of three composite structures are much larger than that of BaTiO3, especially the layered composite structure. There is a high absorption peak near 500 nm of the solar spectral irradiation maximum, which is significantly important to improve the optical energy conversion efficiency of the composite materials. The work provides an effective way for the application of wide band gap ferroelectric materials in ferroelectric photovoltaic.

show abstract

Optical, electronic, and mechanical properties of p-type conductive oxide BaBiO3: A density functional theory study

Cited by 10 publications

References 52 publications

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

Electronic structure and optical absorption property of BaTiO₃/BiCoO₃

Contact Info

Product

Resources

About

Optical, electronic, and mechanical properties of p-type conductive oxide BaBiO3: A density functional theory study

Cited by 10 publications

References 52 publications

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B12X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B12X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

Electronic structure and optical absorption property of BaTiO3/BiCoO3

Contact Info

Product

Resources

About

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

Newly Synthesized Three-Dimensional Boron-Rich Chalcogenides B₁₂X (X = S and Se): Theoretical Characterization of the Physical Properties for Optoelectronic and Mechanical Applications

Electronic structure and optical absorption property of BaTiO₃/BiCoO₃