Replacing alkyl side chain of non-fullerene acceptor with siloxane-terminated side chain enables lower surface energy towards optimizing bulk-heterojunction morphology and high photovoltaic performance

2021 ◽  
Author(s):  
Rihang Qiu ◽  
Zhuhao Wu ◽  
Suhan Li ◽  
Haiying Jiang ◽  
Qian Wang ◽  
...  
Keyword(s):  
Surface Energy ◽  
Bulk Heterojunction ◽  
Photovoltaic Performance ◽  
Lower Surface ◽  
Side Chain ◽  
Alkyl Side Chain ◽  
Lower Surface Energy

Molecular Dynamics Studies of Surface Nucleation and Crystal Growth of Si on SiO2 Substrates

2005 ◽  
Vol 899 ◽  
Author(s):  
Byoung-Min Lee ◽  
Hong Koo Baik ◽  
Takahide Kuranaga ◽  
Shinji Munetoh ◽  
Teruaki Motooka
Keyword(s):  
Thin Film ◽  
Molecular Dynamics ◽  
Crystal Growth ◽  
Surface Energy ◽  
Md Simulations ◽  
Lower Surface ◽  
Surface Nucleation ◽  
Lower Surface Energy ◽  
Potential Parameters ◽  
Si Thin Film

AbstractMolecular dynamics (MD) simulations of atomistic processes of nucleation and crystal growth of silicon (Si) on SiO2 substrate have been performed using the Tersoff potential based on a combination of Langevin and Newton equations. A new set of potential parameters was used to calculate the interatomic forces of Si and oxygen (O) atoms. It was found that the (111) plane of the Si nuclei formed at the surface was predominantly parallel to the surface of MD cell. The values surface energy for (100), (110), and (111) planes of Si at 77 K were calculated to be 2.27, 1.52, and 1.20 J/m2, respectively. This result suggests that, the nucleation leads to a preferred (111) orientation in the poly-Si thin film at the surface, driven by the lower surface energy.

scholarly journals Thermodynamics of manganese oxides: Sodium, potassium, and calcium birnessite and cryptomelane

2017 ◽  
Vol 114 (7) ◽  
pp. E1046-E1053 ◽  
Author(s):  
Nancy Birkner ◽  
Alexandra Navrotsky
Keyword(s):  
Surface Energy ◽  
Surface Area ◽  
Oxidation State ◽  
Manganese Oxides ◽  
Lower Surface ◽  
Surface Energies ◽  
Surface Areas ◽  
Bulk Thermodynamics ◽  
Lower Surface Energy

Manganese oxides with layer and tunnel structures occur widely in nature and inspire technological applications. Having variable compositions, these structures often are found as small particles (nanophases). This study explores, using experimental thermochemistry, the role of composition, oxidation state, structure, and surface energy in the their thermodynamic stability. The measured surface energies of cryptomelane, sodium birnessite, potassium birnessite and calcium birnessite are all significantly lower than those of binary manganese oxides (Mn3O4, Mn2O3, and MnO2), consistent with added stabilization of the layer and tunnel structures at the nanoscale. Surface energies generally decrease with decreasing average manganese oxidation state. A stabilizing enthalpy contribution arises from increasing counter-cation content. The formation of cryptomelane from birnessite in contact with aqueous solution is favored by the removal of ions from the layered phase. At large surface area, surface-energy differences make cryptomelane formation thermodynamically less favorable than birnessite formation. In contrast, at small to moderate surface areas, bulk thermodynamics and the energetics of the aqueous phase drive cryptomelane formation from birnessite, perhaps aided by oxidation-state differences. Transformation among birnessite phases of increasing surface area favors compositions with lower surface energy. These quantitative thermodynamic findings explain and support qualitative observations of phase-transformation patterns gathered from natural and synthetic manganese oxides.

Bulk and (001) Surface Properties of TiAl3 Compound

2011 ◽  
Vol 299-300 ◽  
pp. 417-421
Author(s):  
Li Wang ◽  
Jian Hong Gong ◽  
Jun Gao
Keyword(s):  
Surface Energy ◽  
Structural Relaxation ◽  
Density Functional ◽  
Dominant Role ◽  
Lower Surface ◽  
Heat Of Formation ◽  
Lattice Constants ◽  
Structural And Electronic Properties ◽  
The Stability ◽  
Lower Surface Energy

The structural and electronic properties of bulk and (001) surface of TiAl3 have been examined by the first-principles total-energy pseudopotential method based on density functional theory. The lattice constants and heat of formation of bulk TiAl3 we obtained are in good agreement with the experimental and other theoretical values. The calculated bulk properties indicates that bonding nature in TiAl3 is a combination of metallic and ionic, in which the metallic bonding become the predominate one. the strongest hybridization exist in the DO22 structure, the Al-3p and Ti-3d bonding of TiAl3 play the dominant role in hybridization. The structural relaxation and surface energy for (001) slab have been simulated to make sure the stability of slabs with different atomic layers. Compared to TiB2 (0001) slab, TiAl3 surfaces shows smaller structural relaxation and lower surface energy, furthermore, the charge redistribution of (001) slab shows almost the same characteristics as bulk TiAl3, which confirms structural stability of TiAl3 with (001) slab. This present work makes a beneficial attempt at exploring TiAl3 surface as an ab initio method for studying possible nucleation mechanism of Aluminum on it.

Low band gap diketopyrrolopyrrole-based small molecule bulk heterojunction solar cells: influence of terminal side chain on morphology and photovoltaic performance

RSC Advances ◽  
2016 ◽  
Vol 6 (34) ◽  
pp. 28658-28665 ◽  
Author(s):  
Quoc Viet Hoang ◽  
Chang Eun Song ◽  
In-Nam Kang ◽  
Sang-Jin Moon ◽  
Sang Kyu Lee ◽  
...  
Keyword(s):  
Physical Properties ◽  
Small Molecules ◽  
Band Gap ◽  
Small Molecule ◽  
Bulk Heterojunction ◽  
Photovoltaic Performance ◽  
Photovoltaic Property ◽  
Side Chain ◽  
Low Band Gap ◽  
Heterojunction Solar Cells

Two low band gap small molecules based on DPP with different terminal side chains were synthesized. They show similar physical properties but different photovoltaic property.

scholarly journals INVESTIGATIONS OF RESISTANCE TO SEIZING OF LASER-TEXTURED ELEMENTS

1970 ◽  
pp. 3-6
Author(s):  
Bogdan Antoszewski
Keyword(s):  
Surface Energy ◽  
Lower Surface ◽  
Texture Effect ◽  
Lower Surface Energy

The paper presents results of experiments concerning the assessment of the texture effect on scuffing resistance. The results showed that texturing  causes an increase in scuffing resistance. In addition, textures showing lower surface energy and having higher volume were found  to form surfaces more resistant to scuffing.

scholarly journals Bulk Heterojunction Solar Cells: The Role of Alkyl Side Chain on Nanoscale Morphology of Sulfur Over-rich Regioregular Polythiophene/Fullerene Blends

2018 ◽  
Vol 122 (8) ◽  
pp. 4156-4164 ◽  
Author(s):  
Elisabetta Salatelli ◽  
Martina Marinelli ◽  
Massimiliano Lanzi ◽  
Alberto Zanelli ◽  
Simone Dell’Elce ◽  
...  
Keyword(s):  
Solar Cells ◽  
Bulk Heterojunction ◽  
Side Chain ◽  
Alkyl Side Chain ◽  
Heterojunction Solar Cells ◽  
Bulk Heterojunction Solar Cells ◽  
Nanoscale Morphology

Improving the Photovoltaic Performance of Polymer Solar Cells Based on Furan-Flanked Diketopyrrolopyrrole Copolymers via Tuning the Alkyl Side Chain

2016 ◽  
Vol 120 (9) ◽  
pp. 4824-4832 ◽  
Author(s):  
Weilong Zhou ◽  
Chengzhuo Yu ◽  
Huajie Chen ◽  
Tao Jia ◽  
Weifeng Zhang ◽  
...  
Keyword(s):  
Solar Cells ◽  
Polymer Solar Cells ◽  
Photovoltaic Performance ◽  
Side Chain ◽  
Alkyl Side Chain

The Performance of Silicone Coatings Filled with Modification Carbon Nanotubes

2011 ◽  
Vol 687 ◽  
pp. 557-561
Author(s):  
Wu Gao Qiu ◽  
Zhan Ping Zhang ◽  
Yu Hong Qi ◽  
Peng Chao Zhang
Keyword(s):  
Carbon Nanotubes ◽  
Contact Angle ◽  
Surface Energy ◽  
Low Frequency ◽  
Lower Surface ◽  
Contact Angle Measurement ◽  
Angle Measurement ◽  
Low Surface Energy ◽  
Silicone Coatings ◽  
Lower Surface Energy

Silicones coatings were widely used owing to their excellent low surface energy and good flexibility. The structure of the modified multiple wall nanotubes (MWNTs) was tested by IR. Influence of content and sort of MWNTs on microstructures, hydrophobicity of coatings and EIS was investigated using SEM, contact angle measurement (CAM) and electrochemical workstation. The results show that various groups had embedded carbon nanotubes, the coating modified by MWNTs has much lower surface energy than that of the coating wothout modification, the coating modified by different MWNTs have diverse surface energy, and the low-frequency impedance of the coatings was not decreased as the weight of MWNTs increased.

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