Ab-initio study of the structural, electronic and optical properties of BSb (110) and (100) surfaces

Badehian, Hojat Allah; Salehi, Hadi

doi:10.1016/j.susc.2014.05.002

Cited by 8 publications

(9 citation statements)

References 37 publications

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“…However, it is found that the experimental data [10] are very higher than our results, and all theoretical data reported in Refs. [11][12][13][14][15][16]. The difference between our results and the theoretical values reported in Refs [11][12][13][14][15][16] and also with the experimental one reported in Ref.…”

Section: High-frequency and Static Dielectric Constantscontrasting

confidence: 57%

“…As can be seen from Table 1, our calculated values; ɛ∞, ɛ0, n∞, and n0 are generally in reasonable agreement with the previously theoretical data reported in Refs. [11][12][13][14][15][16], where for example, the deviation between our value (3.40) of n0 and that (3.35) of the Ref.…”

Section: High-frequency and Static Dielectric Constantsmentioning

confidence: 89%

“…(1), and they were found to be 8.8 and 11.53 respectively. Our calculated values of ɛ∞ and ɛ0 are listed in Table 1 and compared with the available experimental [10] and theoretical [11][12][13][14][15][16] data in the literature. At given optical frequency, the dielectric constant ε and the refractive index n are related with the following expression [12], [17] n …”

Section: High-frequency and Static Dielectric Constantsmentioning

confidence: 99%

“…(2). Our calculated values of n∞ and n0 are also listed in Table 1 and compared with the available experimental [10] and theoretical [11][12][13][14][15][16] data in the literature. As can be seen from Table 1, our calculated values; ɛ∞, ɛ0, n∞, and n0 are generally in reasonable agreement with the previously theoretical data reported in Refs.…”

Section: High-frequency and Static Dielectric Constantsmentioning

confidence: 99%

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Optical properties and electronic polarizability of boron-antimonide semiconductor

Daoud¹,

Latreche²

2017

IJPR

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The high-frequency and static dielectric constants, the reflex index, the total optical electronegativity difference, the bulk modulus, the micro-hardness, the plasmon energy and the electronic polarizability of cubic zincblende boron-antimonide semiconductor have been estimated by using some empirical formulas. These parameters are analyzed by comparing them against the available experimental and theoretical data. In general, our obtained results agree well with other theoretical data from the literature.

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Section: High-frequency and Static Dielectric Constantscontrasting

confidence: 57%

Section: High-frequency and Static Dielectric Constantsmentioning

confidence: 89%

Section: High-frequency and Static Dielectric Constantsmentioning

confidence: 99%

Section: High-frequency and Static Dielectric Constantsmentioning

confidence: 99%

See 2 more Smart Citations

Optical properties and electronic polarizability of boron-antimonide semiconductor

Daoud¹,

Latreche²

2017

IJPR

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“…On the contrary, ab initio method is effective to study the electronic properties of materials [9][10][11]. With the development of high performance computer [12], more and more experts used the computer to study the properties of materials.…”

Section: Introductionmentioning

confidence: 99%

Ab initio study of the roles of Fe in the electronic properties of ferropericlase

Zhou¹,

Li²,

Zhang³

et al. 2015

Proceedings of the 2015 International Conference on Materials, Environmental and Biological Engineering

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Abstract. The effects of Fe doping on the electronic properties of MgO have been studied by ab initio method. Iron (Fe) changes the lattice constants while does not change the cell angels. The calculated band shows MgO is an insulator. Iron doping introduces a band level in the band gap, which increases the conduction of MgO. Iron shift the band to lower energy. The relations between the density of states (DOS) and band have been discussed. Iron increases the electronic peaks and shifts the peaks to higher energy, which can identify Fe in MgO. Our studies provide a reference to identify the Mg0.9375Fe0.0625O in experiment. We also provide data to identify ferropericlase mineral in practical.

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Theoretical insights into the effect of surface structure and anion ordering on the properties of SrTaO₂N for photocatalytic water splitting

Qu,

Yang,

Zhou

2023

Int J of Quantum Chemistry

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As one of the representative perovskite‐type oxynitride photocatalysts, SrTaO2N has the ability to split water in the visible‐light region. It was found that the surface modification and interfacial design of SrTaO2N‐based materials are closely related to the photocatalytic activity, but the microscopic mechanisms of these experimental phenomena are not well understood. In this work, we have utilized density functional theory (DFT) calculations to investigate the effect of anion ordering and exposed terminations on the electronic structures, optical absorption, water adsorption and the mechanisms of water oxidation and reduction reactions of SrTaO2N. Our results indicate that cis configurations are more stable than trans configurations. The anion ordering has an important effect on the band gap and optical absorption coefficient. The terminations with exposed Ta atoms are more stable and have bigger work functions than those with exposed Sr atoms possibly due to the bonding ionicity and surface dipoles. The dissociative adsorption of water is energetically more favorable than the molecular adsorption on most surfaces. The highly active sites of hydrogen evolution reaction (HER) are the exposed nonmetal atoms. Terminations with exposed Sr and N atoms have lower overpotentials (0.70–0.77 V) of oxygen evolution reaction (OER) than others. They are comparable to the calculated results of common photocatalysts, such as Co3O4 and TiO2. This study sheds light on the relationship between the termination structure with different anion orders and the photocatalysis‐related properties of SrTaO2N at a molecular level, which provides guidance for constructing highly active photocatalytic materials.

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Ab-initio study of the structural, electronic and optical properties of BSb (110) and (100) surfaces

Cited by 8 publications

References 37 publications

Optical properties and electronic polarizability of boron-antimonide semiconductor

Optical properties and electronic polarizability of boron-antimonide semiconductor

Ab initio study of the roles of Fe in the electronic properties of ferropericlase

Theoretical insights into the effect of surface structure and anion ordering on the properties of SrTaO₂N for photocatalytic water splitting

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Ab-initio study of the structural, electronic and optical properties of BSb (110) and (100) surfaces

Cited by 8 publications

References 37 publications

Optical properties and electronic polarizability of boron-antimonide semiconductor

Optical properties and electronic polarizability of boron-antimonide semiconductor

Ab initio study of the roles of Fe in the electronic properties of ferropericlase

Theoretical insights into the effect of surface structure and anion ordering on the properties of SrTaO2N for photocatalytic water splitting

Contact Info

Product

Resources

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Theoretical insights into the effect of surface structure and anion ordering on the properties of SrTaO₂N for photocatalytic water splitting