The Spin-Orbit Interaction Controls Photoinduced Interfacial Electron Transfer in Fullerene-Perovskite Heterojunctions: C60 versus C70

2021 ◽  
Author(s):  
Jia-Jia Yang ◽  
Xiang-Yang Liu ◽  
Zi-Wen Li ◽  
Thomas Frauenheim ◽  
Chi-Yung Yam ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electron Transfer ◽  
Density Functional ◽  
Interfacial Properties ◽  
Orbit Interaction ◽  
Spin Orbit ◽  
Interfacial Electron Transfer ◽  
Dft Methods ◽  
Functional Theory ◽  
Spin Orbit Interaction

Here, we used collinear and noncollinear density functional theory (DFT) methods to explore the interfacial properties of two heterojunctions between a fullerene (C60 and C70) and the MAPbI3(110) surface. Methodologically,...

Design of spin-forbidden transitions for polypyridyl metal complexes by time-dependent density functional theory including spin–orbit interaction

2016 ◽  
Vol 18 (21) ◽  
pp. 14466-14478 ◽  
Author(s):  
Shohei Kanno ◽  
Yutaka Imamura ◽  
Masahiko Hada
Keyword(s):  
Density Functional Theory ◽  
Metal Complexes ◽  
Density Functional ◽  
Orbit Interaction ◽  
Time Dependent ◽  
Spin Orbit ◽  
Functional Theory ◽  
Spin Orbit Interaction ◽  
Forbidden Transitions ◽  
Dependent Density

We explore spin-forbidden transitions for a Ru dye with an N3 skeleton and an Fe dye with a DX1 skeleton by time-dependent density functional theory with spin–orbit interaction.

Influence of spin–orbit interaction on band structure of TlInSe2

2019 ◽  
Vol 33 (16) ◽  
pp. 1950161
Author(s):  
N. A. Ismayilova ◽  
G. S. Orudzhev
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Fermi Level ◽  
Brillouin Zone ◽  
Density Functional ◽  
Dft Method ◽  
Orbit Interaction ◽  
Spin Orbit ◽  
Functional Theory ◽  
Spin Orbit Interaction

In this work, we report the effect of the spin–orbit (SO) interaction on the band structure of TlInSe2. Calculation was performed by implementing density functional theory (DFT) method. Our results show that SO interaction is significant for two high symmetrical point ([Formula: see text], [Formula: see text]) and line ([Formula: see text], [Formula: see text]) of Brillouin zone in the band structure and negligible changes was observed in the bands near the Fermi level. The maximum SO splitting is [Formula: see text]0.9 eV.

Role of spin–orbit interaction on the nonlinear optical response of CsPbCO3F using DFT

2017 ◽  
Vol 19 (46) ◽  
pp. 31255-31266 ◽  
Author(s):  
E. Narsimha Rao ◽  
G. Vaitheeswaran ◽  
Ali H. Reshak ◽  
S. Auluck
Keyword(s):  
Density Functional ◽  
Orbit Interaction ◽  
Full Potential ◽  
Spin Orbit ◽  
Functional Theory ◽  
Augmented Plane Wave ◽  
Spin Orbit Interaction ◽  
Plane Wave Method ◽  
The Density Functional Theory

We explore the effect of spin–orbit interaction (SOI) on the electronic and optical properties of CsPbCO3F using the full potential linear augmented plane wave method with the density functional theory (DFT) approach.

scholarly journals Analysis of the structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin-1-yl-penta- 1,3dienyl)-benzo[1,3]dioxol-2-yl] -tetrahydro-furan-2-yl)-5- methyl-1H-pyrimidine-2,4dione molecule

2018 ◽  
Vol 33 (1) ◽  
pp. 71
Author(s):  
Ali Hashem Essa ◽  
A. F. Jalbout
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Molecular Orbital Calculations ◽  
Active Molecule ◽  
Dft Methods ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Semi Empirical

The structural and electronic properties of 1-(5-Hydroxymethyl - 4 –[ 5 – (5-oxo-5-piperidin- 1 -yl-penta- 1,3 -dienyl)-benzo [1,3] dioxol- 2 -yl]- tetrahydro -furan-2 -yl)-5-methy l-1Hpyrimidine-2,4dione (AHE) molecule have been investigated theoretically by performing density functional theory (DFT), and semi empirical molecular orbital calculations. The geometry of the molecule is optimized at the level of Austin Model 1 (AM1), and the electronic properties and relative energies of the molecules have been calculated by density functional theory in the ground state. The resultant dipole moment of the AHE molecule is about 2.6 and 2.3 Debyes by AM1 and DFT methods respectively, This property of AHE makes it an active molecule with its environment, that is AHE molecule may interacts with its environment strongly in solution.

Hexaethyl-2,4-dicarba-nido-hexaborane(8), Deprotonation and Complexation Studied by NMR Spectroscopy and Density Functional Theory (DFT) Calculations

2004 ◽  
Vol 59 (6) ◽  
pp. 685-691 ◽  
Author(s):  
Bernd Wrackmeyer ◽  
Hans-Jörg Schanz
Keyword(s):  
Density Functional Theory ◽  
Nmr Spectroscopy ◽  
Density Functional ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Analogous Reaction ◽  
Sandwich Complex ◽  
Dft Methods ◽  
Functional Theory ◽  
Nmr Data

Deprotonation of hexaethyl-2,4-dicarba-nido-borane(8) 2 leads first to the hexaethyl-2,4-dicarbanido- borate(1−) 3, and further deprotonation, using BuLi/KOtBu, gives the hexaethyl-2,4-dicarbanido- hexaborate(2−) 4. The reaction of 3 with FeCl2 affords the commo-ferracarborane [Fe(Et6-2,4- C2B4H)2] 5, and the analogous reaction of 4 leads to the anionic sandwich complex [Fe(Et6-2,4- C2B4)2]2− 6 which can be protonated to give 5. The complex 5 contains two hydrido ligands, each bridging the iron and two boron atoms. Reactions were monitored and the products were characterised by 11B NMR spectroscopy in solution. The geometries of the carboranes, the borates (all unsubstituted and permethyl-substituted) and the iron complexes (all unsubstituted) were optimised by DFT methods [B3LYP/6-311+G(d,p) or B3LYP/6-31+G(d)], and the relevant NMR data [chemical shifts δ11B, δ13C, δ57Fe, and coupling constants 1J(13C,1H), 1J(11B,1H), 1J(57Fe,1H), 1J(57Fe,11B)] were calculated at the same level of theory.

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