Systematic study of elastic, electronic, optical and thermoelectric properties of cubic BiBO3 and BiAlO3 compounds at different pressure by using ab-initio calculations

Noor, N.A.; Hassan, M.; Rashid, Muhammad; Alay-e-Abbas, Syed Muhammad; Laref, A.

doi:10.1016/j.materresbull.2017.09.039

Cited by 75 publications

(21 citation statements)

References 41 publications

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“…Power factor is an accumulated effect of Seebeck coefficient and electrical conductivity. PF also increase linearly within the temperature range 400 to 800 K and has comparable results with the BiAlO 3 compound [43]. The value of PF at 500 K for 0 GPa and 40 GPa is 5.5×10 11 W K −2 .cm.s and 11.06×10 11 W K −2 .cm.s, respectively.…”

Section: Thermoelectric Propertiessupporting

confidence: 68%

Investigation of LaAlO₃ pervoskite compound for optoelectronic and thermoelectric devices under pressure

Yaseen

Ashfaq

Akhtar

et al. 2020

Mater. Res. Express

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The electronic, optical and thermoelectric properties of LaAlO 3 are studied under different pressure ranges (0-40 GPa) by using the full potential linear augmented plane wave method (FP-LAW). Calculations are done by Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol-GGA) by utilizing Wien 2k code. It was observed that with the increase of pressure band gap increased and the nature of band gap transform from indirect to direct. In Optical properties, optical conductivity, refractive index, absorption coefficient, and dielectric function are calculated at different pressures. Thermoelectric properties have been studied at temperature (150-800 K) and pressure (0-40 GPa) by using Boltz Trap code. At 800 K the values of power factor were 6.831 W K −2 . cm. s and 22.13 W K −2 . cm. s, respectively. Figure of merit was achieved up to 0.6. Results revealed that LaAlO 3 is a suitable candidate for optoelectronic and thermoelectric devices.

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Section: Thermoelectric Propertiessupporting

confidence: 68%

Investigation of LaAlO₃ pervoskite compound for optoelectronic and thermoelectric devices under pressure

Yaseen

Ashfaq

Akhtar

et al. 2020

Mater. Res. Express

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“…It has been explored through previous studies that BaThO 3 is a suitable material for optoelectronic applications in the ultra-violet range of the electromagnetic radiations. The studies of BiBO 3 and BiAlO 3 have disclosed their potential candidacy for optoelectronic devices both in visible and lower UV range of the electromagnetic radiations [21]. In 2018, Sabir et al have discussed the optoelectronic, mechanical and thermoelectric behavior of CsMO 3 (M=Ta, Nb) ternary perovskite oxides [22].…”

Section: Introductionmentioning

confidence: 99%

Investigations of structural, electronic and optical properties of TM-GaO₃ (TM = Sc, Ti, Ag) perovskite oxides for optoelectronic applications: a first principles study

Hussain

Khalil

Hussain

et al. 2020

Mater. Res. Express

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We have examined structural, electronic and optical properties of TM-GaO 3 (TM=Sc, Ti, Ag) perovskite oxides by means of first Principles study based on density functional theory (DFT). TM represents transition metal elements. To investigate structural properties, exchange correlation potential was determined by employing Full Potential Linearly Augmented Plane Wave (FP-LAPW) technique along with Perdew-Burke-Ernzerhof -GeneralizedGradient Approximation (PBE-GGA) functional. Moreover, Hubbard U eff parameter LDA+U was used to overcome limitations of PBE-GGA functional. All compounds TM-GaO 3 (TM=Sc, Ti, Ag) seem semi-conductor in nature because indirect band gap in each case has been observed with energies 1.33 eV, 0.75 eV and 1.95 eV, respectively. Partial density of states (PDOS) analyses portrayed that 3d orbitals of Sc & Ti, 4d orbital of Ag, and 2p orbital of anions contribute mainly to increase electronic conductivity of the studied compounds. Charge density contour plots depicted ionic nature of TM-cations, while, significant sharing of isolines between O and Ga atoms showed covalent character between them. These contours have also confirmed accumulation of charges around O atoms. Optical analysis revealed that the considered perovskite oxides show sharp increase in optical conductivity and absorptivity in higher energy range when energetic photons are incident upon. Remarkably, they displayed poor reflectivity. However, defect states introduced in the band gap region might be due to cations. These composites are suitable for photovoltaics and other optoelectronic applications OPEN ACCESS RECEIVED

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“…These properties can be enhanced by a number of techniques 48 ; even a crystallographic change can tune a variety of thermoelectric behavior of a material 47 . Thermoelectric materials have a diverse range of practical applications in detectors, cooling systems and thermoelectric refrigerators 49 …”

Section: Resultsmentioning

confidence: 99%

“…47 Thermoelectric materials have a diverse range of practical applications in detectors, cooling systems and thermoelectric refrigerators. 49 Perovskites materials are widely used for this purpose because of their low thermal conductivity and high electronic conductivity. 50 Moreover, a narrow band gap semiconductor can be used efficiently for thermoelectric purposes.…”

Section: Prospects Of Thermoelectric Propertiesmentioning

confidence: 99%

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF ₃ (M = Rb, Cs) materials for renewable energy

et al. 2021

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Systematic study of elastic, electronic, optical and thermoelectric properties of cubic BiBO3 and BiAlO3 compounds at different pressure by using ab-initio calculations

Cited by 75 publications

References 41 publications

Investigation of LaAlO₃ pervoskite compound for optoelectronic and thermoelectric devices under pressure

Investigation of LaAlO₃ pervoskite compound for optoelectronic and thermoelectric devices under pressure

Investigations of structural, electronic and optical properties of TM-GaO₃ (TM = Sc, Ti, Ag) perovskite oxides for optoelectronic applications: a first principles study

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF ₃ (M = Rb, Cs) materials for renewable energy

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Systematic study of elastic, electronic, optical and thermoelectric properties of cubic BiBO3 and BiAlO3 compounds at different pressure by using ab-initio calculations

Cited by 75 publications

References 41 publications

Investigation of LaAlO3 pervoskite compound for optoelectronic and thermoelectric devices under pressure

Investigation of LaAlO3 pervoskite compound for optoelectronic and thermoelectric devices under pressure

Investigations of structural, electronic and optical properties of TM-GaO3 (TM = Sc, Ti, Ag) perovskite oxides for optoelectronic applications: a first principles study

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF 3 (M = Rb, Cs) materials for renewable energy

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Product

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Investigation of LaAlO₃ pervoskite compound for optoelectronic and thermoelectric devices under pressure

Investigation of LaAlO₃ pervoskite compound for optoelectronic and thermoelectric devices under pressure

Investigations of structural, electronic and optical properties of TM-GaO₃ (TM = Sc, Ti, Ag) perovskite oxides for optoelectronic applications: a first principles study

Pressure‐dependent elasto‐mechanical stability and thermoelectric properties of MYbF ₃ (M = Rb, Cs) materials for renewable energy