Zn Protein Simulations Including Charge Transfer and Local Polarization Effects

2005 ◽  
Vol 127 (13) ◽  
pp. 4921-4929 ◽  
Author(s):  
Dmitri V. Sakharov ◽  
Carmay Lim
Keyword(s):  
Charge Transfer ◽  
Polarization Effects ◽  
Local Polarization

Polarization effects and charge transfer in the KcsA potassium channel

2006 ◽  
Vol 124 (3) ◽  
pp. 292-301 ◽  
Author(s):  
Denis Bucher ◽  
Simone Raugei ◽  
Leonardo Guidoni ◽  
Matteo Dal Peraro ◽  
Ursula Rothlisberger ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Potassium Channel ◽  
Polarization Effects ◽  
Kcsa Potassium Channel

scholarly journals Formation of a Fast Charge Transfer Channel in Quasi-2D Perovskite Solar Cells through External Electric Field Modulation

Energies ◽  
2021 ◽  
Vol 14 (21) ◽  
pp. 7402
Author(s):  
Xixiang Zhu ◽  
Liping Peng ◽  
Jinpeng Li ◽  
Haomiao Yu ◽  
Yulin Xie
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Electric Field ◽  
Quantum Wells ◽  
External Electric Field ◽  
Perovskite Solar Cells ◽  
Fast Charge ◽  
Transfer Channel ◽  
Local Polarization ◽  
Field Modulation

Quasi-2D perovskites solar cells exhibit excellent environmental stability, but relatively low photovoltaic properties, compared with 3D perovskites solar cells. However, charge transport and extraction in quasi-2D perovskite solar cells are still limited by the inevitable quantum well effect, resulting in low power conversion efficiency (PCE). To date, most efforts concentrate on crystal orientation and favorable alignment during materials and films processing. In this paper, we demonstrated that the quasi-2D perovskite [(BA)2(MA)3Pb4I13 (n = 4)] solar cells show an optimized device performance through forming a fast charge transfer channel among 2D quantum wells through external electric field modulation, with appropriate modulation bias and time after the device has been fabricated. Essentially, ions will move directionally due to local polarization in quasi-2D perovskite solar cells under the action of electric field modulation. More importantly, the mobile ions function as a dopant to de-passivate the defects when releasing at grain boundaries, while decreasing built-in potential by applying forward modulation bias with proper modulation time. The capacitance-voltage characteristics indicate that electric field modulation can decrease the charge accumulation and improve the charge collection in quasi-2D perovskite solar cells. Photoluminescence (PL) studies confirm that the non-radiative recombination is reduced by electric field modulation, leading to enhanced charge transfer. Our work indicates that external electric field modulation is an effective method to form a fast charge transfer channel among 2D quantum wells, leading to enhanced charge transfer and charge collection through local polarization toward developing high–performance quasi-2D perovskite devices.

Notizen: Quantum Chemical Investigations on the Structure of the Gas Phase Ion Solvates M+(DMF-CH3+)

1975 ◽  
Vol 30 (12) ◽  
pp. 1792-1793
Author(s):  
B. M. Rode ◽  
R. Ahlrichs
Keyword(s):  
Charge Transfer ◽  
Complex Formation ◽  
Ab Initio ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Basis Sets ◽  
Polarization Effects ◽  
Stabilization Energies ◽  
Gas Phase Ion ◽  
Scf Calculations

Abstract The structure of the dimethylformamide fragment (DMF-CH3+) and its complexes with Li+ and Na+ being observed in low pressure gas phase solvation has been investigated by means of ab initio SCF calculations with two different basis sets. Stabilization energies, charge transfer and polarization effects upon complex formation are discussed.

scholarly journals CoPc and CoPcF16 on gold: Site-specific charge-transfer processes

2014 ◽  
Vol 5 ◽  
pp. 524-531 ◽  
Author(s):  
Fotini Petraki ◽  
Heiko Peisert ◽  
Johannes Uihlein ◽  
Umut Aygül ◽  
Thomas Chassé
Keyword(s):  
Charge Transfer ◽  
Chemical Shifts ◽  
Excited Electron ◽  
Photoemission Spectroscopy ◽  
Interface Properties ◽  
Specific Charge ◽  
Site Specific ◽  
Polarization Effects ◽  
X Ray ◽  
Transfer Processes

Interface properties of cobalt(II) phthalocyanine (CoPc) and cobalt(II) hexadecafluoro-phthalocyanine (CoPcF16) to gold are investigated by photo-excited electron spectroscopies (X-ray photoemission spectroscopy (XPS), ultraviolet photoemission spectroscopy (UPS) and X-ray excited Auger electron spectroscopy (XAES)). It is shown that a bidirectional charge transfer determines the interface energetics for CoPc and CoPcF16 on Au. Combined XPS and XAES measurements allow for the separation of chemical shifts based on different local charges at the considered atom caused by polarization effects. This facilitates a detailed discussion of energetic shifts of core level spectra. The data allow the discussion of site-specific charge-transfer processes.

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