Systematic study of the elastic, optoelectronic, and thermoelectric behavior of MRh2O4 (M = Zn, Cd) based on first principles calculations

Abbas, Syed Adeel; Rashid, Muhammad; Faridi, Muhammad Ayub; Saddique, M. Bilal; Mahmood, Asif; Ramay, Shahid M.

doi:10.1016/j.jpcs.2017.10.020

Cited by 19 publications

(4 citation statements)

References 39 publications

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“…At lower temperature values (specifically at 300 K), k e /τ exhibits lower values. As temperature increases, carriers gain more energy and move into the CB, facilitating the conduction process [63]. The calculated maximum value of k e /τ is 7.6 × 10 14 W m −1 K −1 .s that is attained for pure BaSe compound (see figure 8…”

Section: Thermoelectric (Te) Featuresmentioning

confidence: 86%

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Saleem,

Yaseen,

Aldaghfag

et al. 2023

Phys. Scr.

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The incorporation of magnetism to a solid material may drastically alter its electrical transport behavior, providing a way to modify the magneto-optoelectronic and thermoelectric features that have recently drawn a lot of scientific attention. In this regard, we utilized density function theory (DFT) based full potential linearized augmented plane wave (FP-LAPW) approach to study doping effect of Mn on physical characteristics of barium selenide (BaSe). Pristine BaSe is nonmagnetic semiconductor with indirect bandgap of 2.11 eV. Concentration dependent Mn doping in BaSe introduces spin polarized intermediate bands in the vicinity of Fermi level primarily composed of Mn-3d orbitals. Asymmetric band profiles indicate the ferromagnetic semiconductor nature of 6.25%, 12.5%, and 25% Mn doped BaSe alloys. Total magnetic moment value of 5.0 μB, 10.0 μB, and 20.0 μB are obtained for corresponding Ba1-xMnxSe (x= 6.25%, 12.5%, 25%) systems. Furthermore, the analysis of optical and thermoelectric characteristics reveals the importance of studied alloy for application in advanced technologies including low energy light absorbers and thermoelectric generators.

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Section: Thermoelectric (Te) Featuresmentioning

confidence: 86%

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Saleem,

Yaseen,

Aldaghfag

et al. 2023

Phys. Scr.

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“…Peaks show suitability of both compounds for photocell applications. R(ω) is the portion of electromagnetic energy that bounces back from a material's surface [47]. The static Reflectivity R(0) of Na 2 YCuBr 6 and Na 2 YCuCl 6 were 0.08 and 0.06, respectively.…”

Section: Optical Featuresmentioning

confidence: 99%

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

Nasarullah¹,

Choudary²,

Aldaghfag³

et al. 2022

Phys. Scr.

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The structural, electronic, optical, elastic, and thermoelectric (TE) characteristics of Na2YCuX6 (X=Br, Cl) halide double-perovskites were investigated by using first principle approach within WIEN2K code. Perdew, Burke and Ernzerhof generalized-gradient approximation (PBEsol-GGA) with modified Becke-Johnson (mBJ) potential were used in the investigations. Enthalpy of formation energies determined for Na2YCuBr6 and Na2YCuCl6 were -2.29 eV and -1.955 eV, correspondingly which verify the stability of both compounds. It is found that Na2YCuCl6 has a semiconducting nature with direct bandgap (Eg) of 2.571 eV and Na2YCuBr6 has for indirect Eg of 2.492 eV. Absorption coefficient shows largest values at 5.74 and 6.92 eV for Na2YCuBr6 and Na2YCuCl6 , correspondingly, which lie in UV range. Pugh’s ratio (B/G) values were calculated as 2.00 and 4.62 for Na2YCuCl6 and Na2YCuBr6 , respectively which confirm the ductile nature and ionic bond in the compounds. From the thermoelectric calculations, ZT shows maximum values of 0.74 and 0.73 for Na2YCuBr6and Na2YCuCl6, respectively. Results showed that investigated compounds are efficient candidates for optical and TE applications.

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“…Due to the demand of energy, it is important to focus on sustainable energy sources and the energy produced from TE materials is an efficient as compare to various other types of energy sources such as fuel [32]. TE materials are utilized to produce power from the thermal energy emitted by the industry.…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

Tuned physical characteristics of PbSe binary compound: a DFT study

Shoukat¹,

Butt²,

Saleem³

et al. 2022

JOR

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Physical features of transition metal (TM) doped lead selenide, Pb1-xCrxSe, Pb1-xCoxSe and Pb1-xNixSe (x=0% and 25%) have been investigated by ab-inito method. The exchange correlation energy is computed by generalized gradient approximation (GGA). A direct band gap (Eg) of 0.35 eV has been observed for PbSe. The analysis of spin-resolved electronic band structure (BS) and density of states (DOS) reveal the half-metallic ferromagnetic (HMF) character of doped compounds. In addition, the calculated magnetic moments (μB) of Pb1-xCrxSe, Pb1-xCoxSe and Pb1-xNixSe compounds are found to arise due to doped transition metals and confirmed by 3D spin-polaized iso-surface density plots. The optical features including optical conductivity (), absorption coefficient, extinction coefficient k, refractivity R, dielectric function and refractive index n() have been calculated to envisage the optical response of given materials. Further, the BoltzTrap code has been implemented to probe the thermoelectric characteristics in term of power factor (PF), Seebeck coefficient (S), thermal and electrical conductivity. The outcomes of calculations divulge that Pb1-xXxSe (X=Cr, Co, Ni) would be suitable candidates for both optoelectronics and thermoelectric applications.

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Systematic study of the elastic, optoelectronic, and thermoelectric behavior of MRh2O4 (M = Zn, Cd) based on first principles calculations

Cited by 19 publications

References 39 publications

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites

Tuned physical characteristics of PbSe binary compound: a DFT study

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Systematic study of the elastic, optoelectronic, and thermoelectric behavior of MRh2O4 (M = Zn, Cd) based on first principles calculations

Cited by 19 publications

References 39 publications

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Investigation of manganese doped BaSe for energy harvesting and spintronics devices

Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na2YCuX6(X = Br, Cl) halide double perovskites

Tuned physical characteristics of PbSe binary compound: a DFT study

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Study of elastic, structural, thermoelectric and optoelectronics characteristics of Na₂YCuX₆(X = Br, Cl) halide double perovskites