scholarly journals Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

Nano Letters ◽  
2015 ◽  
Vol 15 (4) ◽  
pp. 2448-2455 ◽  
Author(s):  
David A. Egger ◽  
Zhen-Fei Liu ◽  
Jeffrey B. Neaton ◽  
Leeor Kronik
Keyword(s):  
Density Functional Theory ◽  
Energy Level ◽  
Density Functional ◽  
Functional Theory ◽  
Energy Level Alignment ◽  
Metal Interfaces

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.

What dominant factors are responsible for the stability of monocyclic carbon boronyls–boron carbonyls mixed (BCO)6−n(CBO)n(n=0−6)?

2016 ◽  
Vol 15 (08) ◽  
pp. 1650067
Author(s):  
Xiao-Yong Yang
Keyword(s):  
Density Functional Theory ◽  
Energy Level ◽  
Density Functional ◽  
Group Representation ◽  
Functional Theory ◽  
Level Sequence ◽  
General Arrangement ◽  
Key Factor ◽  
The Stability ◽  
Mixed Clusters

By combining group representation theory with density functional theory (DFT) investigations, we reveal that (BCO)[Formula: see text] systems have three nonoverlapping level sequences and the energy level diagrams in each level sequence have the same general arrangement of level. The stability of monocyclic carbon boronyl–boron carbonyl mixed clusters [(BCO)[Formula: see text](CBO)n] ([Formula: see text]–6) systems are theoretically investigated based on DFT. MO analysis reveals that the delocalized nature of delocalized [Formula: see text] valence orbitals within the –CBO groups is a key factor for the increase in the stability of (BCO)[Formula: see text](CBO)n([Formula: see text]–6) with increasing [Formula: see text]. The order of stability of (BCO)[Formula: see text](CBO)n([Formula: see text], 3 and 4) isomers is explained by recursion analysis at charge distribution. The determined order of stability is consistent with the energy order.

Structural and Electronic Properties of Pt3 and Pt3M Clusters (M=Au, Ag, Sn, Fe)

2012 ◽  
Vol 463-464 ◽  
pp. 143-146
Author(s):  
Dong Mei Li
Keyword(s):  
Density Functional Theory ◽  
Energy Level ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory ◽  
Bond Lengths ◽  
Energy Gaps ◽  
Structural And Electronic Properties ◽  
Good For ◽  
Atom Energy

With density functional theory, the structural and electronic properties of Pt3 and Pt3M clusters (M=Au, Ag, Sn, Fe) have been studied. It is found that all the Pt3M clusters show planar and tetrahedral structures and their Pt-Pt bond lengths are larger than the bond lengths of Pt3. The effect of M doping on electronic properties of Pt3 clusters have been investigated. It is found that by adding one M atom, energy gaps of the corresponding clusters become smaller. The calculated results also indicate that M atom makes the highest energy level of Pt atoms shift highly, except for tetrahedral Pt3Au clusters. These may be good for analyzing adsorption problems

scholarly journals Ti3O5 and Al2TiO5 Crystals Flotation Characteristics from Ti-bearing Blast Furnace Slag: A Density Functional Theory and Experimental Study

Crystals ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 838
Author(s):  
Shan Ren ◽  
Zenghui Su ◽  
Weizao Liu ◽  
Yali Sun ◽  
Xiaoming Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Blast Furnace ◽  
Energy Level ◽  
Fermi Energy ◽  
Density Functional ◽  
Dft Calculation ◽  
Fermi Energy Level ◽  
Energy Bands ◽  
Functional Theory ◽  
Bond Population

Anosovite crystalline is an ideal mineral for flotation from the Ti-bearing blast furnace (TBBF) slag. Ti3O5 crystal and Al2TiO5 crystal are two kinds of anosovites, and the Al element significantly affects the electronic structure and flotation performance of anosovite. The floatability of Ti3O5 and Al2TiO5 crystals were studied by Mulliken populations, energy bands, and density of states (DOS). In addition, the flotation experiment of the two kinds of anosovite crystals (Ti3O5 and Al2TiO5) was conducted and proved that the density functional theory (DFT) calculation results were accurate. Compared with Ti3O5 crystal, the Fermi energy level of Al2TiO5 crystal shifts around 2 eV in a negative direction by DOS analysis, which is beneficial to flotation. And Al2TiO5 crystal possesses a larger value of bond population, which is 0.41, for Ti-O bonds than Ti3O5 crystal and the bond length of Ti-O in Al2TiO5 crystal is shorter, therefore Al2TiO5 crystal shows a stronger covalency. The changes of the Fermi energy level and the covalency bonds in Al2TiO5 crystal both demonstrated that doping the Al component into the Ti3O5 crystal was beneficial to improve the flotation effect. Moreover, the Al2TiO5 crystal had a higher flotation efficiency compared to the Ti3O5 crystal when the dosages of salicylhydroxamic acid (SHA) and sodium oleate were the same. Therefore, both DFT calculation and experiment show that the flotation effect of the Al2TiO5 crystal is better than that of the Ti3O5 crystal.

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