Electronic and Optical Properties at Organic/Organic Interfaces in Organic Solar Cells

2013 ◽  
pp. 103-150 ◽  
Author(s):  
Shane R. Yost ◽  
Eric Hontz ◽  
David P. McMahon ◽  
Troy Van Voorhis
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Organic Solar Cells ◽  
Electronic And Optical Properties ◽  
Organic Interfaces

scholarly journals Density Functional Theory (DFT) Study of Electronic and Optical Properties of Donor (D)- Acceptor (A) Monomers Based on 2,7-Carbazole Linked with Some Acceptor Groups

2021 ◽  
Vol 33 (9) ◽  
pp. 2073-2081
Author(s):  
Charitha Annam ◽  
N. Murali Krishna ◽  
Mannam Subbarao
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Open Circuit ◽  
Optoelectronic Properties ◽  
Basis Set ◽  
Bandgap Energy ◽  
Electronic And Optical Properties ◽  
Solvent Phase

In present study, a progression of low bandgap carbazole molecules was developed and rendered to increase their performance for organic solar cells. Thus, a design of D-A monomers from 2,7-carbazole donors (D) and a few acceptors (A) based D-A monomers was attempted. The calculation of the electronic and optical properties of the D-A monomers considered was based on the techniques of DFT and TD-DFT at the level of B3LYP with a basis set of 6-31G (d) in the gas and chlorobenzene. The HOMO and LUMO orbital energies, the bandgap energy (Eg), and the open-circuit voltage (VOC) were calculated in the gas and solvent phase. The impacts of the acceptor groups on the calculations and optoelectronic properties of these D-A monomers are discussed in the study of the link between the electronic structure and the optoelectronic properties. Some of these D-A monomers suggested that the after-effects of this work are a good possibility for formation of organic solar cells.

scholarly journals Structural, Electronic, and Optical Properties of Group 6 Doped Anatase TiO2: A Theoretical Approach

2021 ◽  
Vol 11 (4) ◽  
pp. 1657
Author(s):  
Petros-Panagis Filippatos ◽  
Nikolaos Kelaidis ◽  
Maria Vasilopoulou ◽  
Dimitris Davazoglou ◽  
Alexander Chroneos
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Electron Transport ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Solar Spectrum ◽  
Type Conductivity ◽  
Electronic And Optical Properties ◽  
Group 6 ◽  
Visible Wavelengths

Titania (TiO2) is a key material used as an electron transport in dye-sensitized and halide perovskite solar cells due to its intrinsic n-type conductivity, visible transparency, low-toxicity, and abundance. Moreover, it exhibits pronounced photocatalytic properties in the ultra-violet part of the solar spectrum. However, its wide bandgap (around 3.2 eV) reduces its photocatalytic activity in the visible wavelengths’ region and electron transport ability. One of the most efficient strategies to simultaneously decrease its bandgap value and increase its n-type conductivity is doping with appropriate elements. Here, we have investigated using the density functional theory (DFT), as well as the influence of chromium (Cr), molybdenum (Mo), and tungsten (W) doping on the structural, electronic, and optical properties of TiO2. We find that doping with group 6 elements positively impacts the above-mentioned properties and should be considered an appropriate method for photocatalystic applications. In addition to the pronounced reduction in the bandgap values, we also predict the formation of energy states inside the forbidden gap, in all the cases. These states are highly desirable for photocatalytic applications as they induce low energy transitions, thus increasing the oxide’s absorption within the visible. Still, they can be detrimental to solar cells’ performance, as they constitute trap sites for photogenerated charge carriers.

scholarly journals Benzodithiophene-based poly(aryleneethynylene)s: Synthesis, optical properties, and applications in organic solar cells

2013 ◽  
Vol 52 (2) ◽  
pp. 208-215 ◽  
Author(s):  
Shuguang Wen ◽  
Xichang Bao ◽  
Wenfei Shen ◽  
Chuantao Gu ◽  
Zhengkun Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Organic Solar Cells

scholarly journals First-Principles Study on the Stabilities, Electronic and Optical Properties of GexSn1-xSe Alloys

Nanomaterials ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 876 ◽  
Author(s):  
Qi Qian ◽  
Lei Peng ◽  
Yu Cui ◽  
Liping Sun ◽  
Jinyan Du ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Band Gap ◽  
Electronic Properties ◽  
First Principles ◽  
Future Application ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
Direct Bandgap ◽  
The Future

We systematically study, by using first-principles calculations, stabilities, electronic properties, and optical properties of GexSn1-xSe alloy made of SnSe and GeSe monolayers with different Ge concentrations x = 0.0, 0.25, 0.5, 0.75, and 1.0. Our results show that the critical solubility temperature of the alloy is around 580 K. With the increase of Ge concentration, band gap of the alloy increases nonlinearly and ranges from 0.92 to 1.13 eV at the PBE level and 1.39 to 1.59 eV at the HSE06 level. When the Ge concentration x is more than 0.5, the alloy changes into a direct bandgap semiconductor; the band gap ranges from 1.06 to 1.13 eV at the PBE level and 1.50 to 1.59 eV at the HSE06 level, which falls within the range of the optimum band gap for solar cells. Further optical calculations verify that, through alloying, the optical properties can be improved by subtle controlling the compositions. Since GexSn1-xSe alloys with different compositions have been successfully fabricated in experiments, we hope these insights will contribute to the future application in optoelectronics.

Metallic nanomesh electrodes with controllable optical properties for organic solar cells

2012 ◽  
Vol 100 (14) ◽  
pp. 143109 ◽  
Author(s):  
Jinfeng Zhu ◽  
Xiaodan Zhu ◽  
Ryan Hoekstra ◽  
Lu Li ◽  
Faxian Xiu ◽  
...  
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Organic Solar Cells

A comparative study of structural, electronic and optical properties based on metal-doped methylammonium lead halidesviafirst-principles calculations

2019 ◽  
Vol 43 (24) ◽  
pp. 9453-9457 ◽  
Author(s):  
Diwen Liu ◽  
Huijuan Jing ◽  
Rongjian Sa ◽  
Kechen Wu
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Solar Cells ◽  
Comparative Study ◽  
Density Functional ◽  
Perovskite Solar Cells ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Metal Doped

To reduce the toxicity of Pb in perovskite solar cells, the structural stabilities, and electronic and optical properties of the mixed perovskites MAPb0.75B0.25I3(B = Mg, Ca, Sr, and Ba) were predicted using density functional theory.

scholarly journals Exploiting optical properties of P3HT:PCBM films for organic solar cells with semitransparent anode

2010 ◽  
Vol 518 (24) ◽  
pp. 7450-7454 ◽  
Author(s):  
W.H. Lee ◽  
S.Y. Chuang ◽  
H.L. Chen ◽  
W.F. Su ◽  
C.H. Lin
Keyword(s):  
Optical Properties ◽  
Solar Cells ◽  
Organic Solar Cells
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