Ammonia borane in an external electric field: structure, charge transfer, and chemical bonding

RSC Advances ◽  
2015 ◽  
Vol 5 (81) ◽  
pp. 65991-65997 ◽  
Author(s):  
Xue Zhang ◽  
Shi-Ling Sun ◽  
Hong-Liang Xu ◽  
Zhong-Min Su
Keyword(s):  
Charge Transfer ◽  
Electric Field ◽  
External Electric Field ◽  
Chemical Bonding ◽  
Ammonia Borane ◽  
Field Structure ◽  
Donor Acceptor

It is well known that ammonia borane (BH3NH3) is one of the simplest donor–acceptor complexes.

Charge-transfer surface-enhanced resonance Raman spectra of benzene-like derivative compounds under the effect of an external electric field

2019 ◽  
Vol 21 (43) ◽  
pp. 23996-24006
Author(s):  
Sahar Ashtari-Jafari ◽  
Mohammad Hassan Khodabandeh ◽  
Zahra Jamshidi
Keyword(s):  
Charge Transfer ◽  
Electric Field ◽  
External Electric Field ◽  
Raman Spectra ◽  
Resonance Raman ◽  
Surface Enhanced ◽  
Resonance Raman Spectra ◽  
Selective Enhancement

The singular charge-transfer SERS spectra of symmetric and non-symmetric benzene-like compounds and their selective enhancement under electric field are investigated.

An Xα ab initio Calculation of the Charge and Spin-Density in Cs3Mo(NCS)6 Crystals Compared With Experiment

1990 ◽  
Vol 43 (6) ◽  
pp. 1097 ◽  
Author(s):  
BN Figgis ◽  
PA Reynolds
Keyword(s):  
Charge Transfer ◽  
Electric Field ◽  
Ab Initio ◽  
External Electric Field ◽  
Ab Initio Calculation ◽  
Spin Transfer ◽  
Basis Sets ◽  
Simple Basis ◽  
Metal Ligand ◽  
Complex Ion

We have performed ab initio discrete variational Xα calculations on a Cs18[Mo(NCS)6]15+ cluster, with the external electric field appropriate for a Cs3Mo(NCS)6 crystal. The calculations show both σ and π bonding, and also the participation of diffuse molybdenum- centred orbitals . Compared with the charge density experiment these effects are qualitatively correct but are underestimated. We performed further calculations successively removing the external electric field and the 18 Cs+ neighbours . The effects on the calculated metal- ligand bonding in the complex ion are negligible. This is not in agreement with experiment, so that these calculations which invoke only electrostatic effects and orthogonality with neighbouring ions and which also use only simple basis sets are not adequate. Further calculations on the Cr(NCS)63- and W(NCS)63- ions show increasing covalence from chromium to tungsten as expected. The spin transfer to the ligand is calculated to triple, but charge transfer is almost constant.

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.

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