Computational study of AgCl and AgBr semiconductors

Benmessabih, T.; Amrani, B.; Hassan, F. El Haj; Hamdache, F.; Zoaeter, M.

doi:10.1016/j.physb.2006.11.046

Cited by 50 publications

(28 citation statements)

References 39 publications

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“…Separately we have seen that the HF calculations significantly overestimate the bandgap, which is a general observation and its value is comparable to that reported by Apra et al [6]. The present FP-LAPW bandgap is lower than the experimental data but in reasonable agreement with the earlier FP-LAPW data [8,9]. In Table 3, we have listed the isotropic experimental Compton profiles along with the unconvoluted theoretical profiles (spherically averaged) for both semiconductors.…”

Section: Results and Discussion 41 Energy Bands And Dos Insupporting

confidence: 90%

“…The LCAO-based energy bands and DOS have been plotted using DL Visualize software [37]. Except for some fine structures and bandgaps, the overall Original Paper shape of our energy bands is in agreement with the reported data [7][8][9][11][12][13]. Here, we interpret the energy bands (with energy scale as E -E F ) deduced from the FP-LAPW approach in the energy range -6.0 eV to 12.0 eV as shown in Fig.…”

Section: Lcao Calculationssupporting

confidence: 84%

“…The maximum radial expansion l max was set to 10. The lattice constant in the face-centered cubic Bravais lattice of AgCl and AgBr were taken to be 5.617 Å and 5.844 Å [9], respectively.…”

Section: Theory 31 Fp-lapw Calculationsmentioning

confidence: 99%

“…Okoye [8] has used FP-LAPW with the generalized gradient approximation (GGA) of PerdewBurke-Ernzerhof (PBE) to investigate the pressure dependence of bandgaps in silver halides. Benmessabih et al [9] have computed the structural and optoelectronic properties of AgCl and AgBr using FP-LAPW. These authors have included exchange-correlation potential for structural properties using GGA of Perdew and Wang [10].…”

mentioning

confidence: 99%

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Band‐structure calculations and electron momentum densities of AgCl and AgBr

Rathor

Arora²,

Ahuja

2008

Physica Status Solidi (b)

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We report the band‐structure calculations and the first ever electron momentum densities of AgCl and AgBr. Isotropic Compton profiles of these compounds are measured at an intermediate resolution using a 20 Ci 137Cs Compton spectrometer. We have computed Compton profiles, energy bands, density of states and charge density using Hartree–Fock and density‐functional theories. It is seen that the Hartree–Fock theory‐based Compton line shapes are in a better agreement with the measurements. In addition, we have also derived the energy bands and density of states using the full‐potential linearized augmented plane‐wave method. The Compton data is also analyzed at the equal‐valence‐electron‐density scale. The present data shows that AgBr is more covalent than AgCl, which is in agreement with the present Mulliken's population analysis, valence charge densities and other available ionicity trends. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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Section: Results and Discussion 41 Energy Bands And Dos Insupporting

confidence: 90%

Section: Lcao Calculationssupporting

confidence: 84%

Section: Theory 31 Fp-lapw Calculationsmentioning

confidence: 99%

mentioning

confidence: 99%

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Band‐structure calculations and electron momentum densities of AgCl and AgBr

Rathor

Arora²,

Ahuja

2008

Physica Status Solidi (b)

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“…It is known that calculations with a GGA functional can substantially underestimate the band gaps of semiconductors but the relative values of the band gaps of different crystals as estimated with the same functional are typically comparable [16]. Furthermore, the topology of the band structures around the valence band maximum (VBM) and conduction band minimum (CBM) is generally not strongly affected by the GGA approximation [17][18][19]. These observations support the use of a GGA-level functional here to investigate the effective carrier mass in La-doped NaTaO 3 .…”

Section: Methodsmentioning

confidence: 99%

Role of effective carrier mass in the photocatalytic efficiency of La-doped NaTaO3

Xiang

Sohlberg

2016

Computational Materials Science

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Symmetry Breaking Induced by Growth Kinetics: One‐Pot Synthesis of Janus Au−AgBr Nanoparticles

et al. 2020

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This study describes a one-pot synthetic strategy consisting of concerted stabilization and photo and chemical reductions of metal ions to yield precise anisotropic nanostructures. Photoirradiation of an aqueous precursor solution containing Au 3 + , Ag + , Br À , and polyvinylpyrrolidone (PVP) forms Janus nanoparticles (NPs) composed of Au having a tiny Ag shell and AgBr. The Au NPs are initially generated by photoreduction of Au 3 + in the precursor solution, in which the formation of silver halides is strongly inhibited by the coordination bond between Ag + and the carbonyl groups in PVP. The coordinated PVP chains are adsorbed on the surfaces of the Au NPs, with the concomitant release of free Ag + ions. The part of the surface of the Au NP is covered with a few Ag atoms via chemical reduction of Ag + by PVP. AgBr nanocrystals grow at a bare site on the surface of each Au NP, resulting in the formation of nearly monodisperse Janus AuÀ AgBr NPs in high yield. A characteristic light absorption profile emerges due to the interface formed between Au and AgBr, which is demonstrated by finitedifference time-domain simulation. The precise nanostructures may be leveraged to elucidate mechanisms of photoelectrochemical processes and to construct advanced plasmonic photocatalysts.

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Computational study of AgCl and AgBr semiconductors

Cited by 50 publications

References 39 publications

Band‐structure calculations and electron momentum densities of AgCl and AgBr

Band‐structure calculations and electron momentum densities of AgCl and AgBr

Role of effective carrier mass in the photocatalytic efficiency of La-doped NaTaO3

Symmetry Breaking Induced by Growth Kinetics: One‐Pot Synthesis of Janus Au−AgBr Nanoparticles

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