Exploring the electronic structure and optical properties of the quaternary selenide compound, Ba4Ga4SnSe12: For photovoltaic applications

Azam, Sikander; Khan, Saleem Ayaz; Goumri‐Said, Souraya

doi:10.1016/j.jssc.2015.06.015

Cited by 13 publications

(5 citation statements)

References 22 publications

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“…So far, only two barium seleno-germanates have been reported, namely, Ba 2 GeSe 4 and Ba 2 Ge 2 Se 5 . , The former is a member of a diverse class of compounds with the general formula M II 2 TtQ 4 , where M II is either one or two different divalent cations, the tetrel Tt is a tetrahedrally coordinated cation such as Si, Ge, or Sn, and Q is a chalcogen atom such as S or Se. Exploratory search into M II – Tt – Q materials has been a reliable strategy for researchers to discover new compounds and new structure types. ,− Related materials are of interest in photovoltaic applications, including Ba 4 Ga 4 SnSe 12 and BaCu 2 SnS 4– x Se x . , Many of these compounds have been investigated for their nonlinear optical properties, in part because they are composed of noncentrosymmetric building blocks into the structure such as [ TtQ 4 ] 4– tetrahedra. − Although neither Ba 6 Ge 2 Se 12 (space group P 2 1 / c ) nor Ba 7 Ge 2 Se 17 ( Pnma ) crystallizes in a noncentrosymmetric space group, they adopt new structure types. Stoichiometric analogues containing Sr, Sn, or S could not be synthesized.…”

Section: Introductionmentioning

confidence: 99%

“…Exploratory search into M II −Tt−Q materials has been a reliable strategy for researchers to discover new compounds and new structure types. 3,5−9 Related materials are of interest in photovoltaic applications, including Ba 4 Ga 4 SnSe 12 10 and BaCu 2 SnS 4−x Se x . 11,12 Many of these compounds have been investigated for their nonlinear optical properties, in part because they are composed of noncentrosymmetric building blocks into the structure such as [TtQ 4 ] 4− tetrahedra.…”

Section: ■ Introductionmentioning

confidence: 99%

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Ba₆Ge₂Se₁₂ and Ba₇Ge₂Se₁₇: Two Centrosymmetric Barium Seleno-Germanates with Polyatomic Anion Disorder

et al. 2022

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Herein, the crystal structures and physical properties of two previously unreported barium seleno-germanates, Ba 6 Ge 2 Se 12 and Ba 7 Ge 2 Se 17 , are presented. Ba 6 Ge 2 Se 12 adopts the P2 1 /c space group with a = 10.0903(2) Å, b = 9.3640(2) Å, c = 25.7643(5) Å, and β = 90.303(1)°, whereas Ba 7 Ge 2 Se 17 crystallizes in the Pnma space group with a = 12.652(1) Å, b = 20.069(2) Å, c = 12.3067(9) Å. Both structures feature polyatomic anion disorder: [Se 2 ] 2− in the case of Ba 6 Ge 2 Se 12 and [GeSe 5 ] 4− in the case of Ba 7 Ge 2 Se 17 . The anion disorder is verified by comparing pair distribution functions of ordered and disordered models of the structures. These anions are split unevenly across two possible sets of atomic coordinates. The optical band gaps obtained from the powdered samples are found to be 1.75 and 1.51 eV for Ba 6 Ge 2 Se 12 and Ba 7 Ge 2 Se 17 , respectively. Differential scanning calorimetry experiments indicate that the compounds are stable under the exclusion of air up to at least 673 K. The thermal diffusivity measurements revealed thermal conductivities reaching values as low as 0.33 W m −1 K −1 in both compounds at 573 K.

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Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Ba₆Ge₂Se₁₂ and Ba₇Ge₂Se₁₇: Two Centrosymmetric Barium Seleno-Germanates with Polyatomic Anion Disorder

et al. 2022

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“…It can be seen from total DOS graphs that the effect of U on the electronic properties is essentially limited to the unoccupied f band and this does not change the electronic structures especially occupied states [16] The bonding characteristics with Ce 2 XN 2 ternary are discussed based on the charge density difference map, as shown in Figure 4. This is calculated by subtracting the electron density of Ce, (S, Se, and Te) and N atoms rigidly separated in the geometry they have in total ternary system [23][24][25]. At self-consistent energy calculations, the charge transfer is from Ce towards N and X in Ce 2 XN 2 in agreement with the above computed quantities using the charge density analysis.…”

Section: Resultsmentioning

confidence: 61%

Theoretical Prediction of Electronic Structures and Phonon Dispersion of Ce2XN2 (X = S, Se, and Te) Ternary

Kanoun

Goumri‐Said

2017

Computation

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A systematic study of structural, electronic, vibrational properties of new ternary dicerium selenide dinitride, Ce 2 SeN 2 and predicted compounds-Ce 2 SN 2 and Ce 2 TeN 2 -is performed using first-principles calculations within Perdew-Burke-Ernzerhof functional with Hubbard correction. Our calculated results for structural parameters nicely agree to the experimental measurements. We predict that all ternary dicerium chalcogenide nitrides are thermodynamically stable. The predicted elastic constants and related mechanical properties demonstrate its profound mechanical stability as well. Moreover, our results show that Ce 2 XN 2 are insulator materials. Trends of the structural parameters, electronic structures, and phonon dispersion are discussed in terms of the characteristics of the Ce (4f) states.

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“…We can calculate all of these parameters using the frequency-dependent dielectric function i e w e w e w = + ( ) ( ) ( ) [15,16], where 1 e w ( ) and 2 e w ( ) are the real and imaginary part of the dielectric function. As a direct relation between the electronic structure and dielectric function e w ( ) exists, so e w ( ) can be obtained from the electronic band structure.…”

Section: Optical Propertiesmentioning

confidence: 99%

Exploring the optoelectronic properties of Nitrido-magneso-silicates: Ca[Mg₃SiN₄], Sr[Mg₃SiN₄], and Eu[Mg₃SiN₄]

Azam¹,

Khan²,

Goumri‐Said³

2017

Semicond. Sci. Technol.

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Optoelectronic properties of the Nitrido-magneso-silicates Ca[Mg 3 SiN 4 ], Sr[Mg 3 SiN 4 ], and Eu[Mg 3 SiN 4 ] compounds have been investigated using the relativistic full-potential augmented plane-wave method (FLAPW) based on the density functional theory (DFT). The calculations of the electronic and optical properties were conducted by using the local density approximation (LDA), generalized gradient approximation (GGA), and modified Becke Johnson (mBJ) potential. A study of the band structures shows that these compounds are indirect band gap materials. We found a great variation in the obtained energy band gap value as we changed the functionals. The mBJ functional leads to a greater band-gap value compared to LDA and GGA cases. Based on the calculated electronic structure, the optical properties computed, such as the complex dielectric function, absorption coefficient, reflectivity, energy loss function and refractive index, were functions of the photon energy. Origins of the spectral peaks in the optical spectra were discussed and assigned to different electronic transitions observed from the electronic structure calculation.

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Exploring the electronic structure and optical properties of the quaternary selenide compound, Ba4Ga4SnSe12: For photovoltaic applications

Cited by 13 publications

References 22 publications

Ba₆Ge₂Se₁₂ and Ba₇Ge₂Se₁₇: Two Centrosymmetric Barium Seleno-Germanates with Polyatomic Anion Disorder

Ba₆Ge₂Se₁₂ and Ba₇Ge₂Se₁₇: Two Centrosymmetric Barium Seleno-Germanates with Polyatomic Anion Disorder

Theoretical Prediction of Electronic Structures and Phonon Dispersion of Ce2XN2 (X = S, Se, and Te) Ternary

Exploring the optoelectronic properties of Nitrido-magneso-silicates: Ca[Mg₃SiN₄], Sr[Mg₃SiN₄], and Eu[Mg₃SiN₄]

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Exploring the electronic structure and optical properties of the quaternary selenide compound, Ba4Ga4SnSe12: For photovoltaic applications

Cited by 13 publications

References 22 publications

Ba6Ge2Se12 and Ba7Ge2Se17: Two Centrosymmetric Barium Seleno-Germanates with Polyatomic Anion Disorder

Ba6Ge2Se12 and Ba7Ge2Se17: Two Centrosymmetric Barium Seleno-Germanates with Polyatomic Anion Disorder

Theoretical Prediction of Electronic Structures and Phonon Dispersion of Ce2XN2 (X = S, Se, and Te) Ternary

Exploring the optoelectronic properties of Nitrido-magneso-silicates: Ca[Mg3SiN4], Sr[Mg3SiN4], and Eu[Mg3SiN4]

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Ba₆Ge₂Se₁₂ and Ba₇Ge₂Se₁₇: Two Centrosymmetric Barium Seleno-Germanates with Polyatomic Anion Disorder

Ba₆Ge₂Se₁₂ and Ba₇Ge₂Se₁₇: Two Centrosymmetric Barium Seleno-Germanates with Polyatomic Anion Disorder

Exploring the optoelectronic properties of Nitrido-magneso-silicates: Ca[Mg₃SiN₄], Sr[Mg₃SiN₄], and Eu[Mg₃SiN₄]