scholarly journals Energy level alignment and quantum conductance of functionalized metal-molecule junctions: Density functional theory versus GW calculations

2013 ◽  
Vol 139 (18) ◽  
pp. 184307 ◽  
Author(s):  
Chengjun Jin ◽  
Mikkel Strange ◽  
Troels Markussen ◽  
Gemma C. Solomon ◽  
Kristian S. Thygesen
Keyword(s):  
Density Functional Theory ◽  
Energy Level ◽  
Density Functional ◽  
Quantum Conductance ◽  
Functional Theory ◽  
Energy Level Alignment ◽  
Theory Versus

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

Comparison of the Structure and Stability of New α-Diimine Complexes of Copper(I) and Silver(I): Density Functional Theory versus Experimental

2010 ◽  
Vol 49 (19) ◽  
pp. 8699-8708 ◽  
Author(s):  
Vitor Rosa ◽  
Carla I. M. Santos ◽  
Richard Welter ◽  
Gabriel Aullón ◽  
Carlos Lodeiro ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Structure And Stability ◽  
Theory Versus ◽  
Diimine Complexes

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.

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