Density functional study on electric structure and optical properties in Na-doped 3C-SiC

2019 ◽  
Vol 33 (24) ◽  
pp. 1950288 ◽  
Author(s):  
Xuefeng Lu ◽  
Jianhua Luo ◽  
Panfeng Yang ◽  
Tingting Zhao ◽  
Junqiang Ren ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Energy Levels ◽  
Functional Study ◽  
Na Doping ◽  
Difference Density ◽  
Density Maps ◽  
Charge Difference Density ◽  
Electric Structure ◽  
Energy Formula

Structural stability along with the electronic and the optical properties of intrinsic 3C-SiC, [Formula: see text] and [Formula: see text] are studied by the first-principles calculations. [Formula: see text] system possesses the most considerate stability with lowest binding energy [Formula: see text] and formation energy [Formula: see text] compared to [Formula: see text]. It is observed that the non-filled impurity energy levels in the vicinity of the Fermi level can subsequently give rise to an enhancement of electrical conductivity of 3C-SiC. Through the analysis of charge difference density maps, it is found that covalence of bonds between the Na atom and nearby C atom reduces in varying degrees. In different concentrations of Na doping systems, especially for the supercell of [Formula: see text], the real and imaginary parts of the dielectric constant are visibly added in the energy range of 0–0.5 eV, demonstrating that the dielectric loss property of the 3C-SiC is improved evidently. These features confirm that the Na-doped 3C-SiC semiconductor is propitious to the wide application of 3C-SiC in the field of absorbing materials.

Chemical and optical properties of carbon-doped TiO2: A density-functional study

2012 ◽  
Vol 100 (10) ◽  
pp. 102114 ◽  
Author(s):  
Jibao Lu ◽  
Ying Dai ◽  
Meng Guo ◽  
Lin Yu ◽  
Kangrong Lai ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Doped Tio2 ◽  
Carbon Doped

Hybrid Density Functional Study of the Local Structures and Energy Levels of CaAl2O4:Ce3+

2018 ◽  
Vol 122 (17) ◽  
pp. 4306-4312 ◽  
Author(s):  
Bibo Lou ◽  
Weiguo Jing ◽  
Liren Lou ◽  
Yongfan Zhang ◽  
Min Yin ◽  
...  
Keyword(s):  
Density Functional ◽  
Energy Levels ◽  
Functional Study ◽  
Density Functional Study ◽  
Local Structures ◽  
Hybrid Density Functional

scholarly journals Density Functional Study of Electronic and Optical Properties of Ternary Mixed Chalcogenides Topological Insulators

2016 ◽  
Vol 846 ◽  
pp. 599-606
Author(s):  
Alhassan Shuaibu ◽  
Md Mahmudur Rahman ◽  
Hishamuddin Zainuddin ◽  
Zainal Abdib Talib
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Topological Insulators ◽  
Local Density ◽  
Refraction Index ◽  
Functional Study ◽  
Electronic Band ◽  
Electronic And Optical Properties ◽  
Conductivity Function ◽  
Energy Dependent

This paper presented a theoretical study of structural, electronic, and optical properties of the ternary mixed chalcogenides Topological Insulators with a formula M2X2Y (M = Bi, X = Te and Y= Se, S) using density functional theory (DFT) within the local density approximation (LDA). From the calculation, we have evaluated the bulk modulus and its corresponding pressure derivatives of these compounds. The linear photon-energy dependent of dielectric functions, some optical properties such as reflectivity, refraction index, conductivity function, and energy-loss spectra, have also been obtained and analyzed within the electronic band structures and density of states of these compounds.

THERMODYNAMIC AND SECOND-ORDER NON-LINEAR OPTICAL PROPERTIES OF TAUTOMERIC FORMS OF (E)-4-METHOXY-2-[(4-NITROPHENYL)IMINOMETHYL]PHENOL: A DENSITY FUNCTIONAL STUDY

2011 ◽  
Vol 10 (03) ◽  
pp. 279-295 ◽  
Author(s):  
BASAK KOSAR
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Computational Study ◽  
Formation Enthalpy ◽  
Second Order ◽  
Functional Study ◽  
Tautomeric Forms ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Linear Optical

This work presents a computational study on the tautomeric forms of (E)-4-Methoxy-2-[(4-nitrophenyl)iminomethyl]phenol, an ortho-hydroxy Schiff base compound. The electronic structure of title compound has been characterized at the B3LYP/6-311G(d,p) level of density functional theory. The first hyperpolarizability values have been obtained from the molecular polarizabilities for both tautomers. The second-order non-linear optical properties have been investigated based on their relationships with the natural bond orbitals and frontier molecular orbitals. The changes of thermodynamic properties with temperature going from 100 K to 300 K have been investigated for the reactants and the reaction products tautomers. Tautomeric equilibrium constant derived from the difference between the Gibbs free energies of tautomers has been obtained at different temperatures. The relationship between formation enthalpy and entropy changes has been investigated with the enthalpy-entropy compensation.

Ab initio study of oxygen vacancy effects on electronic and optical properties of NiO

MRS Advances ◽  
2016 ◽  
Vol 1 (37) ◽  
pp. 2617-2622 ◽  
Author(s):  
John Petersen ◽  
Fidele Twagirayezu ◽  
Pablo D. Borges ◽  
Luisa Scolfaro ◽  
Wilhelmus Geerts
Keyword(s):  
Optical Properties ◽  
Density Functional ◽  
Local Density ◽  
Optical Transition ◽  
Energy Levels ◽  
Density Functional Theory Calculations ◽  
Local Density Of States ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
O Vacancy

ABSTRACTDensity Functional Theory calculations of electronic and optical properties of NiO, with and without O vacancies, are the focus of this work. Two bands, one fully occupied and the other unoccupied, induced by an O vacancy, are found in the gap. These energy levels are identified and analyzed by means of a local density of states (LDOS) calculation, and notable crystal field splitting can be seen. The real and imaginary parts of the dielectric function are calculated, and an additional optical transition can be seen at lower energy, which can be attributed to the O vacancy induced state in the band gap.

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