Electronic properties of PbX3CH3NH3(X = Cl, Br, I) compounds for photovoltaic and photocatalytic applications

2015 ◽  
Vol 17 (3) ◽  
pp. 2199-2209 ◽  
Author(s):  
Sigismund Teunis Alexander George Melissen ◽  
Frédéric Labat ◽  
Philippe Sautet ◽  
Tangui Le Bahers
Keyword(s):  
Charge Transfer ◽  
Electronic Properties ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interfacial Charge Transfer ◽  
Photovoltaic Materials ◽  
Interfacial Charge ◽  
Photocatalytic Applications ◽  
Transfer Mechanisms

Applying DFT (HSE + spin orbit coupling) computed properties to five perovskites in the PbX3CH3NH3(X = I, Br, Cl) family of photovoltaic materials reveals that they can exhibit several interfacial charge transfer mechanisms.

The suppression of spin–orbit coupling effect by the ZnO layer of La0.7Sr0.3MnO3/ZnO heterostructures grown on (001) oriented Si restores the negative magnetoresistance

Nanoscale ◽  
2021 ◽  
Author(s):  
Bibekananda Das ◽  
Prahallad Padhan
Keyword(s):  
Charge Transfer ◽  
Coupling Effect ◽  
Orbit Coupling ◽  
Negative Magnetoresistance ◽  
Magnetic Scattering ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Interfacial Charge Transfer ◽  
Positive Magnetoresistance ◽  
Interfacial Charge

In Si–La0.7Sr0.3MnO3, the interfacial charge transfer driven strong localized antiferromagnetic and spin–orbit couplings favor positive magnetoresistance, which is suppressed by strong magnetic scattering induced by the top ZnO layer results in negative magnetoresistance.

scholarly journals Interfacial charge-transfer Mott state in iridate–nickelate superlattices

2019 ◽  
Vol 116 (40) ◽  
pp. 19863-19868 ◽  
Author(s):  
Xiaoran Liu ◽  
Michele Kotiuga ◽  
Heung-Sik Kim ◽  
Alpha T. N’Diaye ◽  
Yongseong Choi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
First Principles ◽  
Degrees Of Freedom ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
First Principles Calculations ◽  
Experimental Characterization ◽  
Large Crystal ◽  
Interfacial Charge Transfer ◽  
Interfacial Charge

We investigate SrIrO3/LaNiO3 superlattices in which we observe a full electron transfer at the interface from Ir to Ni, triggering a massive structural and electronic reconstruction. Through experimental characterization and first-principles calculations, we determine that a large crystal field splitting from the distorted interfacial IrO6 octahedra surprisingly dominates over the spin–orbit coupling and together with the Hund’s coupling results in the high-spin (S = 1) configurations on both the Ir and Ni sites. This demonstrates the power of interfacial charge transfer in coupling lattice, charge, orbital, and spin degrees of freedom, opening fresh avenues of investigation of quantum states in oxide superlattices.

Enhanced blue TADF in D-A-D type naphthyridine derivative with asymmetric carbazole-donor motif

2022 ◽  
Author(s):  
Dovydas Banevičius ◽  
Gediminas Kreiza ◽  
Rokas Klioštoraitis ◽  
Saulius Jursenas ◽  
Tomas Javorskis ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Triplet State ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Locally Excited ◽  
Donor Acceptor ◽  
State Mixing

Efficient triplet-to-singlet conversion in conventional donor-acceptor TADF compounds relies on charge-transfer (CT) and locally-excited (LE) triplet state mixing as this provides required spin-orbit coupling. In this work, asymmetric carbazole-donor motif...

scholarly journals Chemical Control of Spin‐Orbit Coupling and Charge Transfer in Vacancy‐Ordered Ru(IV) Halide Perovskites

2020 ◽  
Author(s):  
Pratap Vishnoi ◽  
Julia L. Zuo ◽  
Joya A. Cooley ◽  
Linus Kautzsch ◽  
Alejandra Gómez‐Torres ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Chemical Control ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Halide Perovskites

scholarly journals 5f Delocalization of Bulk FCC Americium and the (111) Surface: A FP-LAPW Electronic Structure Study

2005 ◽  
Vol 893 ◽  
Author(s):  
Da Gao ◽  
Asok K Ray
Keyword(s):  
Electronic Properties ◽  
Local Density ◽  
Structure Study ◽  
Orbit Coupling ◽  
Full Potential ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Generalized Gradient ◽  
Quantum Size ◽  
Ferromagnetic Ground State

AbstractThe electronic properties of bulk fcc americium and the (111) surface have been investigated with the full-potential linearized augmented plane wave (FP-LAPW) method as implemented in the WIEN2K suite of programs The study is carried out for the anti-ferromagnetic ground state of Am at different levels of theory: (1) scalar-relativity vs. full-relativity; (2) local-density approximation (LDA) vs. generalized-gradient approximation (GGA). Our results indicate that spin orbit coupling plays an important role in determining the electronic properties of both bulk fcc americium and the (111) surface. In general, LDA is found to give a higher total energy compared to GGA results. The spin orbit coupling shows a similar effect on the surface calculations regardless of the model, GGA versus LDA. The 5f localized-delocalized transition of americium is employed to explain our results. In addition, the quantum size effects in the surface energies and the work functions of fcc (111) americium ultra thin films (UTF) are also examined.

scholarly journals Modulation of electronic properties from stacking orders and spin-orbit coupling for 3R-type MoS2

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Xiaofeng Fan ◽  
W. T. Zheng ◽  
Jer-Lai Kuo ◽  
David J. Singh ◽  
C.Q. Sun ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit
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