Photovoltaic Effect in Self-Assembled Molecular Monolayers on Gold: Influence of Orbital Energy Level Alignment on Short-Circuit Current Generation

2013 ◽  
Vol 117 (33) ◽  
pp. 16820-16829 ◽  
Author(s):  
Ratheesh K. Vijayaraghavan ◽  
Fatemeh Gholamrezaie ◽  
Stefan C.J. Meskers
Keyword(s):  
Energy Level ◽  
Photovoltaic Effect ◽  
Short Circuit ◽  
Short Circuit Current ◽  
Orbital Energy ◽  
Current Generation ◽  
Molecular Monolayers ◽  
Energy Level Alignment ◽  
Self Assembled ◽  
Orbital Energy Level

scholarly journals Photocurrent density and electrical properties of Bi0.5Na0.5TiO3-BaNi0.5Nb0.5O3 ceramics

2021 ◽  
Author(s):  
Mingqiang Zhong ◽  
Qin Feng ◽  
Changlai Yuan ◽  
Xiao Liu ◽  
Baohua Zhu ◽  
...  
Keyword(s):  
Electrical Properties ◽  
Photovoltaic Effect ◽  
Short Circuit ◽  
Short Circuit Current ◽  
Photocurrent Density ◽  
Open Circuit ◽  
Light Conditions ◽  
X Ray Diffraction ◽  
Solid State Method ◽  
X Ray

AbstractIn this work, the (1−x)Bi0.5Na0.5TiO3-xBaNi0.5Nb0.5O3 (BNT-BNN; 0.00 ⩽ x ⩽ 0.20) ceramics were prepared via a high-temperature solid-state method. The crystalline structures, photovoltaic effect, and electrical properties of the ceramics were investigated. According to X-ray diffraction, the system shows a single perovskite structure. The samples show the normal ferroelectric loops. With the increase of BNN content, the remnant polarization (Pr) and coercive field (Ec) decrease gradually. The optical band gap of the samples narrows from 3.10 to 2.27 eV. The conductive species of grains and grain boundaries in the ceramics are ascribed to the double ionized oxygen vacancies. The open-circuit voltage (Voc) of ∼15.7 V and short-circuit current (Jsc) of ∼1450 nA/cm2 are obtained in the 0.95BNT-0.05BNN ceramic under 1 sun illumination (AM1.5G, 100 mW/cm2). A larger Voc of 23 V and a higher Jsc of 5500 nA/cm2 are achieved at the poling field of 60 kV/cm under the same light conditions. The study shows this system has great application prospects in the photovoltaic field.

Molecular Orbital Calculations on Penta Coordinated Ferric Dithiocarbamates Exhibiting Intermediate and Low Spin Ground States

1979 ◽  
Vol 34 (12) ◽  
pp. 1500-1506
Author(s):  
P. Ganguli ◽  
K. M. Hasselbach
Keyword(s):  
Energy Level ◽  
Molecular Orbital ◽  
Ground State ◽  
Ground States ◽  
Orbital Energy ◽  
Iron Nucleus ◽  
Molecular Orbital Calculations ◽  
Valence Shell ◽  
Molecular Orbital Energy ◽  
Orbital Energy Level

Abstract SCCEHMO calculations show that the ground state in [Fe(dtc)2X], X = Cl, Br, I and NCS, is 4A2: (x2 - y2)2(xz)1(yz)1(z2)1(xy)0 and for X = NO is 2A1: (xz)2(yz)2(x2-y2)2(z2)1(xy)0. The calculated quadrupole splittings of iron and iodine included the valence shell, overlap charge, and the ligand and lattice contributions to the EFG tensor at the nuclei. In addition, the elec-tron densities at the iron nucleus are compared with the measured isomer shifts. The spin densi-ties may be interpreted in terms of a π-delocalization. The results are discussed on the basis of the molecular orbital energy level schemes.

Design and characteration of planar star-shaped oligomer electron donors for organic solar cells: a DFT study

2015 ◽  
Vol 93 (11) ◽  
pp. 1181-1190 ◽  
Author(s):  
Dongmei Wang ◽  
Zhiyuan Geng
Keyword(s):  
Density Functional Theory ◽  
Solar Cells ◽  
Charge Transfer ◽  
Energy Level ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Short Circuit ◽  
Frontier Molecular Orbital ◽  
Orbital Energy ◽  
Functional Theory

To seek high-performance oligomer donor materials used in organic solar cells, four star-shaped molecules with a planar donor core derived from the recent reported molecule 3T-P-DPP (phenyl-1,3,5-trithienyl-diketopyrrolopyrrole) were designed. The molecular properties affecting the cell performance, such as structural characteristics, frontier molecular orbital energy level, absorption spectra, exciton character, and charge transfer/transport, were investigated by means of the density functional theory and time-dependent density functional theory methods. Comparative analysis showed that the new designed molecule 3 with a TTT (2,4,6-tri(thiophen-2-yl)-1,3,5-triazine) core has better planarity, a lower HOMO energy level, and a higher absorption efficiency, as well as more favorable exciton dissociation and charge transfer than the others, potentially improving the open-circuit voltage and short-circuit current density. Consequently, 3 maybe superior to 3T-P-DPP and may act as a promising donor material candidate for organic solar cells.

Studies on the Geometric and Electronic Structures of SiC Polytypes

2014 ◽  
Vol 926-930 ◽  
pp. 234-237
Author(s):  
Fu Chun Zhang ◽  
Xian Hui Zhong ◽  
Xing Xiang Ruan ◽  
Wei Hu Zhang
Keyword(s):  
Energy Level ◽  
Valence Band ◽  
Brillouin Zone ◽  
Density Functional ◽  
Energy Gap ◽  
Wide Band ◽  
Orbital Energy ◽  
First Principle Calculation ◽  
System Energy ◽  
Orbital Energy Level

SiC poly-type geometric structure, electronic structure and energy have been subjected to systematic study based on first principle calculation method given in density functional theory. After calculation, the energy results show that 4H-SiC system energy is the lowest and stablest, while 2H-SiC system energy is the highest and unstablest; the calculation results of the band structure show that six SiC poly-types are indirect wide band gap semiconductor, with valence band top on point Γ of Brillouin zone, conduction band bottom on point M of Brillouin zone; with the increase of hexagonality, the energy gap and valence band width are gradually getting smaller, with largest splitting of orbital energy level on 2H-SiC valence band top, reaching to 0.122 eV, while the splitting of orbital energy level on 8H-SiC valence band top is the smallest, with 0.027 eV only.

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