Linear optical properties and electronic structures of poly(3-hexylthiophene) and poly(3-hexylselenophene) crystals from first principles

Tsumuraya, Takao; Song, Jung-Hwan; Freeman, Arthur J.

doi:10.1103/PhysRevB.86.075114

Title: Linear optical properties and electronic structures of poly(3-hexylthiophene) and poly(3-hexylselenophene) crystals from first principles

Full Record
Other Related Research

Authors:: Tsumuraya, Takao; Song, Jung-Hwan; Freeman, Arthur J.

Publication Date:: Wed Aug 08 00:00:00 EDT 2012

Sponsoring Org.:: USDOE

OSTI Identifier:: 1103082

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Volume: 86; Journal Issue: 7; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Tsumuraya, Takao, Song, Jung-Hwan, and Freeman, Arthur J. Linear optical properties and electronic structures of poly(3-hexylthiophene) and poly(3-hexylselenophene) crystals from first principles.  United States: N. p., 2012. 
Web.  doi:10.1103/PhysRevB.86.075114.

Copy to clipboard


                    Tsumuraya, Takao, Song, Jung-Hwan, & Freeman, Arthur J. Linear optical properties and electronic structures of poly(3-hexylthiophene) and poly(3-hexylselenophene) crystals from first principles.  United States.  https://doi.org/10.1103/PhysRevB.86.075114

Copy to clipboard


                    Tsumuraya, Takao, Song, Jung-Hwan, and Freeman, Arthur J. Wed .  
"Linear optical properties and electronic structures of poly(3-hexylthiophene) and poly(3-hexylselenophene) crystals from first principles".  United States.  https://doi.org/10.1103/PhysRevB.86.075114.

Copy to clipboard


                    
@article{osti_1103082,

  title        = {Linear optical properties and electronic structures of poly(3-hexylthiophene) and poly(3-hexylselenophene) crystals from first principles},

  author       = {Tsumuraya, Takao and Song, Jung-Hwan and Freeman, Arthur J.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.86.075114},

  journal      = {Physical Review B},

  number       = 7,

  volume       = 86,

  place        = {United States},

  year         = {Wed Aug 08 00:00:00 EDT 2012},

  month        = {Wed Aug 08 00:00:00 EDT 2012}

}

Copy to clipboard

Journal Article:

Free Publicly Available Full Text

Accepted Manuscript (Publisher)

Publisher's Version of Record
https://doi.org/10.1103/PhysRevB.86.075114

Other availability

Search WorldCat to find libraries that may hold this journal

Citation Metrics:

Cited by: 12 works

Citation information provided by
Web of Science

Save / Share:

Export Metadata

Save to My Library

Similar Records in DOE PAGES and OSTI.GOV collections:

Linear optical properties and electronic structures of poly(3-hexylthiophene) and poly(3-hexylselenophene) crystals from first principles

Journal Article Tsumuraya, Takao ; Song, Jung-Hwan ; Freeman, Arthur J. - Physical Review. B, Condensed Matter and Materials Physics
https://doi.org/10.1103/PhysRevB.86.075114
Electronic structure and optical properties of the nonlinear optical crystal Pb{sub 4}O(BO{sub 3}){sub 2} by first-principles calculations

Journal Article Yang, Zhihua ; Pan, Shilie ; Yu, Hongwei ; ... - Journal of Solid State Chemistry

Pb{sub 4}O(BO{sub 3}){sub 2} has a layered-type arrangement with optimally aligned BO{sub 3} triangles. The optical band gap is 3.317 eV obtained via the extrapolation method from the UV-vis-IR optical diffuse reflectance spectrum, consequently the absorption edge is about 374 nm. Density functional calculations using a generalized gradient approximation were utilized to investigate the electronic structures and optical properties of Pb{sub 4}O(BO{sub 3}){sub 2}. The calculated band structures show a direct gap of 2.608 eV, which is in agreement with the experimental optical band gap. A delocalized {pi} bonding of BO{sub 3} triangles and the stereo-effect of the lone pairmore »« less
https://doi.org/10.1016/J.JSSC.2012.09.024
Electronic structure and optical properties of quantum crystals from first principles calculations in the Born–Oppenheimer approximation

Journal Article Gorelov, Vitaly ; Ceperley, David M. ; Holzmann, Markus ; ... - Journal of Chemical Physics

In this work, we develop a formalism to accurately account for the renormalization of the electronic structure due to quantum and thermal nuclear motions within the Born–Oppenheimer approximation. We focus on the fundamental energy gap obtained from electronic addition and removal energies from quantum Monte Carlo calculations in either the canonical or grand-canonical ensembles. The formalism applies as well to effective single electron theories such as those based on density functional theory. We show that the electronic (Bloch) crystal momentum can be restored by marginalizing the total electron–ion wave function with respect to the nuclear equilibrium distribution, and we describemore »« less
https://doi.org/10.1063/5.0031843

Full Text Available
Variations in the optical properties of poly(3-hexylthiophene)/C{sub 60} blends and poly(3-hexylthiophene)/sol-gel composites

Conference Wang, Hsing-Lin ; Grigorva, M ; Mattes, B R ; ...

We report the synthesis and characterization of thin films of poly(3- hexylthiophene) (P3HT)/C{sub 60} blends. UV-V is spectra of the P3HT/C{sub 60} blends with various amounts of C{sub 60} show significant blue shift, which indicates the complex formation between P3HT and C{sub 60}. A new type of luminescent glass was also prepared by sol-gel technique. This method allows incorporation of P3HT (photoemissive polymer) into the sol-gel matrix and results in glasses that feature stimulating photoluminescent properties. By slightly varying the synthetic conditions of fabricating these P3HT/sol-gel glasses, we can control their emission colors from blue to red, covering the wholemore » visible spectrum.« less
Full Text Available
Structural, electronic and optical properties of orthorhombic CdGeO{sub 3} from first principles calculations

Journal Article Barboza, C A ; Henriques, J M ; Albuquerque, E L ; ... - Journal of Solid State Chemistry

Orthorhombic perovskite CdGeO{sub 3} was studied using the density-functional theory (DFT) formalism. The electronic band structure, density of states, effective masses, dielectric function and optical absorption were obtained. Comparing with orthorhombic CaGeO{sub 3}, which is an indirect S->GAMMA gap material, the substitution of calcium by cadmium changes the valence band maximum from the S point to the GAMMA point in reciprocal space, and decreases the Kohn-Sham band gap energy. Our results suggest that orthorhombic CdGeO{sub 3} has features of a semiconductor and is potentially useful for optoelectronic applications. - Abstract: Graphical Abstract Legend (TOC Figure): Different views of the unitmore »« less
https://doi.org/10.1016/j.jssc.2009.11.033

Similar Records