Electronic structure and optical properties of Ag3PO4 photocatalyst calculated by hybrid density functional method

In this work, we have investigated the adsorption behavior of the CN radicals on electronic properties of BC2N nanotube (BC2NNT) by means of the B3LYP hybrid density functional method using 6-31G(d) basis set. The results show that CN radicals can be chemically adsorbed on the nanotube. Based on the energy analysis, the most stable position of CN radical on the nanotube is C1 site. Also, the C-side complexes are more stable than the N-side complexes. We investigated the effects of CN radicals adsorption on the electronic properties of the BC2N nanotube. According to our calculations, band gap energy of the BC2NNT decreases with increasing the number of CN radicals. It is predicted that the conductivity and reactivity of nanotube increase by increasing the number of CN radicals. Based on the NBO analysis, in all complexes charge transfer occurs from nanotube to CN radical. The AIM results show that, the Xtube…YCN interaction has covalent nature. Generally, The BC2N nanotube can be used to as sensor for nanodevice applications.

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Density Functional Study of the Electronic, Elastic and Optical Properties of Bi2O2Te

Zeitschrift für Naturforschung A ◽

10.1515/zna-2019-0185 ◽

2019 ◽

Vol 75 (1) ◽

pp. 73-80 ◽

Cited By ~ 1

Author(s):

Jia-Xin Chen ◽

Xiao-Ge Zhao ◽

Xing-Xing Dong ◽

Zhen-Long Lv ◽

Hong-Ling Cui

Keyword(s):

Optical Properties ◽

Density Functional ◽

Density Functional Method ◽

Uniaxial Crystal ◽

Functional Method ◽

Functional Study ◽

Layered Crystal ◽

High Electron ◽

Covalent Interactions ◽

Zero Frequency

AbstractLayered crystal Bi2O2Te has recently been found to have high electron mobility and excellent thermoelectric properties for technical applications; however, its other properties are not well studied yet. In this work, the electronic, elastic and optical properties of Bi2O2Te are systematically studied using the density functional method. The results indicate that Bi2O2Te is a narrow band gap semiconductor. The gap is formed by the Te 5p orbital at the top of the valence band and the Bi 6p orbital at the bottom of the conduction band. There are both ionic and covalent interactions within the Bi–O layers, and these layers are linked by the ionic Bi–Te bonds forming the crystal. Bi2O2Te is mechanically stable but anisotropic. It is easy to fracture along the c axis under shear stress. Its shear modulus is far smaller than its bulk modulus, so shape deformation is easier to occur than pure volume change. Its melting point is predicted to be 1284.0 K based on an empirical formula. The calculated refractive index at zero frequency reveals that Bi2O2Te is a negative uniaxial crystal with a birefringence of 0.51, making it a potential tuning material for optical application. The characteristics and origins of other optical properties are also discussed.

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Exploring the role of vacancy defects in the optical properties of LiMgPO4

Physical Chemistry Chemical Physics ◽

10.1039/d0cp02425b ◽

2020 ◽

Vol 22 (28) ◽

pp. 16244-16257 ◽

Cited By ~ 4

Author(s):

Pampa Modak ◽

Brindaban Modak

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Electronic Structure ◽

Density Functional ◽

Structure Calculation ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Vacancy Defects ◽

Hybrid Density Functional

A systematic electronic structure calculation employing hybrid density functional theory has been carried out to explore the role of all possible vacancy defects in neutral and charged states in the optical properties of LiMgPO4.

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