Investigation of optoelectronic properties of BiMO3/M = TM, within the full potential-linearized augmented plane wave method

Abbassi, A.; Arejdal, M.; Ez‐Zahraouy, H.; Benyoussef, A.

doi:10.1007/s11082-015-0331-y

Cited by 7 publications

(4 citation statements)

References 11 publications

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“…Bulk modulus depends upon the bond length of the material. Bulk modulus changes with change in length of bond of material [9,10]. In the present work, bulk modulus and bond length are inverse to each other.…”

Section: Cut-off Energymentioning

confidence: 56%

Effect of hydrostatic pressure on structural and opto-electronic properties for barium based oxide perovskite

2022

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In this study, the effects of hydrostatic pressure ranges from 0 Gpa to 20 Gpa on detailed pressure induced computations of Barium Zirconate BaZrO3, including initial geometry optimization, energy minimization calculations, total energy values, lattice parameters, energy band gaps (Eg), optical and elastic constants are reported. All subjected computational results are collected by applying Local Density Approximation functional proposed by Ceperley-Alder and reformulated by Perdew-Zunger (LDA-CAPZ) using Cambridge Serial Total Energy Package (CASTEP) module under the formulation of Density Function Theory (DFT). The reduced nature of cell volume as well as lattice constants confirm the structural compressibility of BaZrO3 under the application of applied pressure. Increasing bulk modulus values indicate maximum structural stiffness of BaZrO3 under applied pressure. The collected values are compared with available theoretical and experimental parameters. The investigated band structures predict direct bandgap of BaZrO3, that increase under the influence of applied pressure which tend to increase all optoelectronic behavior. So, the current investigation signifies, that these calculations provide a baseline for new researchers to establish further pressure investigations and could be helpful for the uses of BaZrO3 in optoelectronic applications.

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Section: Cut-off Energymentioning

confidence: 56%

Effect of hydrostatic pressure on structural and opto-electronic properties for barium based oxide perovskite

2022

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“…These aspects of solid materials measure the inside view and also look into how the exposed structure interacts with light and radiant energy. These properties also determine the amount of photonic energy it needs to excite a reduced electron to a higher‐energy electron [19]. Optical parameters (as shown in Figure 5) like dielectric function and refractive index are based on structure of ZnS and ZnTe.…”

Section: Resultsmentioning

confidence: 99%

“…These properties also determine the amount of photonic energy it needs to excite a reduced electron to a higher-energy electron [19]. Optical parameters (as shown in Figure 5) like dielectric function and refractive index are based on structure of ZnS and ZnTe.…”

Section: Optical Propertiesmentioning

confidence: 99%

An ab‐initio study of structural, opto‐electronic and thermoelectric aspects of zinc sulfide and zinc telluride

Erum,

Ahmad,

Okla

2023

Int J of Quantum Chemistry

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In this study, structural, electronic, optical and thermoelectric aspects of Zinc Sulfide (ZnS) and Zinc Telluride (ZnTe) have been explored in detail. These calculations have been done by utilizing FP‐LAPW method via Density Functional Theory (DFT). In order to attain accurate band gaps, opto‐electronic properties are evaluated with modified Becke Johnson potential (mBJ). From band structure plots, both ZnS and ZnTe reveals direct (Γv–ΓC) band gap semiconductors in nature with bandgap value equal to 3.5 and 2.3 eV while in Density Of States (DOS) major influence is observed due to p states of S/Te and d state of Zn. Prominent variation of optical responses such as high values of imaginary dielectric constants 𝜀1 (ω) and n (ω) refractive index suggests that ZnS and ZnTe are applicant materials for future photonics and microelectronic devices. The thermoelectric aspects were explored by Boltz Trap code to determine electrical and thermal conductivities, Seebeck coefficients, power factors and figure of merit. The figure of merits is closer to 1 while compared with p‐type ZnS and ZnTe, n‐type ZnS and ZnTe has good thermoelectric properties, which are attributed to low thermal conductivity of the hole and larger effective mass. The goal of this research is to investigate not only the detailed physical aspects but also to provide an overview of its future applications in optoelectronics, displays, sensors and microelectronic industry.

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“…The present first principles study is carried out on the basis of density functional theory (DFT) which is implemented in WIEN2k code [13] to solve Kohn-Sham equation [14] within full potential linearized augmented plane wave (FP-LAPW) method [15][16][17] for appropriately computing the electronic states and optical response of XPaO 3 (X = K, Rb) com-pounds. For structural optimization and elastic properties, the exchange-correlation approximation is treated with the generalized gradient approximation (GGA) [18] and local density approximation (LDA) [19] while for electronic and optical properties recently bugged GGA plus Trans-Blaha modified Becke-Johnson (TB-mBJ) potential is employed.…”

Section: Methods Of Calculationmentioning

confidence: 99%

First principles investigation of protactinium-based oxide-perovskites for flexible opto—electronic devices

Erum

Iqbal

2017

Chinese Phys. B

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The structural, elastic, mechanical, electronic, and optical properties of KPaO 3 and RbPaO 3 compounds are investigated from first-principles calculations by using the WIEN2k code in the frame of local density approximation (LDA) and generalized gradient approximation (GGA). The calculated ground state quantities, such as lattice constant (a 0 ), ground state energy (E), bulk modulus (B), and their pressure derivative (B p ) are in reasonable agreement with the present analytical and previous theoretical results and available experimental data. Based on several elastic and mechanical parameters, the structural stability, hardness, stiffness and the brittle and ductile behaviors are discussed, which reveal that protactiniumbased oxide series of perovskites is mechanically stable and possesses weak resistance to shear deformation compared with resistance to unidirectional compression while flexible and covalent behaviors are dominated in them. The analysis of band profile through Trans-Blaha modified Becke-Johnson (TB-mBJ) potential highlights the underestimation of bandgap with traditional density functional theory (DFT) approximation. Specific contribution of electronic states is investigated by means of total and partial density of states and it can be evaluated that both compounds are (Γ -Γ ) direct bandgap semiconductors. All fundamental optical properties are analyzed while attention is paid to absorption and reflection spectra to explore extensive absorptions and reflections of these compounds in high frequency regions. The present method represents an influential approach to calculating the whole set of elastic, mechanical, and opto-electronic parameters, which would conduce to the understanding of various physical phenomena and empower the device engineers to implement these materials in flexible opto-electronic applications.

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Investigation of optoelectronic properties of BiMO3/M = TM, within the full potential-linearized augmented plane wave method

Cited by 7 publications

References 11 publications

Effect of hydrostatic pressure on structural and opto-electronic properties for barium based oxide perovskite

Effect of hydrostatic pressure on structural and opto-electronic properties for barium based oxide perovskite

An ab‐initio study of structural, opto‐electronic and thermoelectric aspects of zinc sulfide and zinc telluride

First principles investigation of protactinium-based oxide-perovskites for flexible opto—electronic devices

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