Electronic, electrical and optical properties of Ag doped CuO through modified Becke-Johnson exchange potential

Absike, H.; Hajji, M.; Labrim, H.; Abbassi, A.; Ez‐Zahraouy, H.

doi:10.1016/j.spmi.2017.12.038

Cited by 47 publications

(29 citation statements)

References 19 publications

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“…The TB-mBJ shows to be successful to predict accurately the bandgap of the materials, and it has been found that its results are in good agreement with the experimental published work. In fact, the GGA and Becke-Johnson exchange potential TB-mBJ formula are defined through the formulas 32,33 :…”

Section: Methodsmentioning

confidence: 99%

Optoelectronic and photovoltaic properties of Cs ₂ AgBiX ₆ (X = Br, Cl, or I) halide double perovskite for solar cells: Insight from density functional theory

Absike

Baaalla

Lamouri

et al. 2022

Intl J of Energy Research

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Summary In this study, the electronic structure, optical, and electrical properties of double perovskite Cs2AgBiX6 (X = Br, Cl, and I) were investigated through the density functional theory within the Tran–Blaha modified Becker–Johnson approach. The optoelectronic properties such as the bandgap energy, density of states, charge density, and dielectric function are discussed. The physical parameters including the quantum efficiency, Voc, Jsc, were estimated for industrial photovoltaics (PV). Based on the optimized structure, it was found that the bandgap values are 1.12, 2.04, and 2.81 eV for Cs2AgBiI6, Cs2AgBiBr6, and Cs2AgBiCl6 respectively. Meanwhile, the electronic charge density predicts that the bounds between Cs and Br/I/Cl are covalent. Quantum efficiency shows high evolution, a very high spectrum of absorption coefficients is observed around the visible range, which proves the use of such double perovskite compound in the PV device.

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Section: Methodsmentioning

confidence: 99%

Optoelectronic and photovoltaic properties of Cs ₂ AgBiX ₆ (X = Br, Cl, or I) halide double perovskite for solar cells: Insight from density functional theory

Absike

Baaalla

Lamouri

et al. 2022

Intl J of Energy Research

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show abstract

“…These U parameters will act on delocalized electrons present in d ‐orbital (atoms) of Ti and Cu. The correction made by these parameters make the bandgap results more accurate as compared to conventional DFT results obtained without using U parameters 8,38 . Hubbard U values for Cu and Ti were chosen as 5.0 and 8.0 eV, respectively.…”

Section: Methodsmentioning

confidence: 99%

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

et al. 2021

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Summary Metal ions and oxygen vacancies (Vo) in resistive switching (RS) material play a crucial role in nonvolatile low power consuming memory devices. Performed first principle calculations investigate the impact of Cu dopant as well as collective effect of Cu + Vo on cubic ATiO3 (A = Ba, Be and Mg). Utilization of GGA + U for including coulombic effect with nonlocal exchange and exchange correlation functional has made the results more accurate. Structural properties, defect states formation in the bandgap region, and formation energy have been studied. Orbital contributions of each atom in valance band and conduction band region have been determined to explore the influence of Cu doping and Cu + Vo on electronic properties of optimized ATiO3. Among the studied materials, BeTiCuO3 + Vo is found to have least oxygen vacancy formation energy (EOVFE) and highest conductivity. The clustering of Vo around the dopant is noted, which leads to the formation of conducting filaments (CFs). These CFs play pivotal role in switching mechanism for low potential RRAM and allied devices.

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“…Typically, for semiconductors, the As illustrated in Fig. 6, the optical band gap E g opt for various concentrations can be acquired by plotting (⍺hν) m = f (hν) [38]. It indicates that the achieved plotting forms a straight line in a specific area.…”

Section: Optical Band Gap Determinationmentioning

confidence: 99%

Theoretical investigation of electronic, optical and thermoelectric properties of tellurium doped barium titanate (BTO) through modified Becke – Johnson exchange potential

Ziati

Ez‐Zahraouy

2021

Optik

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Electronic, electrical and optical properties of Ag doped CuO through modified Becke-Johnson exchange potential

Cited by 47 publications

References 19 publications

Optoelectronic and photovoltaic properties of Cs ₂ AgBiX ₆ (X = Br, Cl, or I) halide double perovskite for solar cells: Insight from density functional theory

Optoelectronic and photovoltaic properties of Cs ₂ AgBiX ₆ (X = Br, Cl, or I) halide double perovskite for solar cells: Insight from density functional theory

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

Theoretical investigation of electronic, optical and thermoelectric properties of tellurium doped barium titanate (BTO) through modified Becke – Johnson exchange potential

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Electronic, electrical and optical properties of Ag doped CuO through modified Becke-Johnson exchange potential

Cited by 47 publications

References 19 publications

Optoelectronic and photovoltaic properties of Cs 2 AgBiX 6 (X = Br, Cl, or I) halide double perovskite for solar cells: Insight from density functional theory

Optoelectronic and photovoltaic properties of Cs 2 AgBiX 6 (X = Br, Cl, or I) halide double perovskite for solar cells: Insight from density functional theory

Density functional theory insight into metal ions and vacancies for improved performance in storage devices

Theoretical investigation of electronic, optical and thermoelectric properties of tellurium doped barium titanate (BTO) through modified Becke – Johnson exchange potential

Contact Info

Product

Resources

About

Optoelectronic and photovoltaic properties of Cs ₂ AgBiX ₆ (X = Br, Cl, or I) halide double perovskite for solar cells: Insight from density functional theory

Optoelectronic and photovoltaic properties of Cs ₂ AgBiX ₆ (X = Br, Cl, or I) halide double perovskite for solar cells: Insight from density functional theory