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Title: Ab initio calculation of the electronic and optical properties of solid pentacene

Abstract

The optical and electronic properties of crystalline pentacene are studied, using a first-principles Green's-function approach. The quasiparticle energies are calculated within the GW approximation and the electron-hole excitations are computed by solving the Bethe-Salpeter equation. We investigate the role of polymorphism on the electronic energy gap and linear optical spectrum by studying two different crystalline phases: the solution-phase structure and the vapor-phase structure. charge-transfer excitons are found to dominate the optical spectrum. Excitons with sizable binding energies are predicted for both phases.

Authors:
; ;
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Director. Office of Science. Office of Basic Energy Sciences. Division of Materials Sciences and Engineering; National Science Foundation. National Partnership for Advanced computational Infrastructure, Computational Materials Sciences Network (US)
OSTI Identifier:
840879
Report Number(s):
LBNL-55061
R&D Project: 506701; TRN: US0502184
DOE Contract Number:  
AC03-76SF00098
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 67; Other Information: Journal Publication Date: 03/31/2003; PBD: 1 Nov 2002
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; BETHE-SALPETER EQUATION; ENERGY GAP; EXCITONS; OPTICAL PROPERTIES; PENTACENE

Citation Formats

Tiago, Murilo L, Northrup, John E, and Louie, Steve G. Ab initio calculation of the electronic and optical properties of solid pentacene. United States: N. p., 2002. Web.
Tiago, Murilo L, Northrup, John E, & Louie, Steve G. Ab initio calculation of the electronic and optical properties of solid pentacene. United States.
Tiago, Murilo L, Northrup, John E, and Louie, Steve G. 2002. "Ab initio calculation of the electronic and optical properties of solid pentacene". United States.
@article{osti_840879,
title = {Ab initio calculation of the electronic and optical properties of solid pentacene},
author = {Tiago, Murilo L and Northrup, John E and Louie, Steve G},
abstractNote = {The optical and electronic properties of crystalline pentacene are studied, using a first-principles Green's-function approach. The quasiparticle energies are calculated within the GW approximation and the electron-hole excitations are computed by solving the Bethe-Salpeter equation. We investigate the role of polymorphism on the electronic energy gap and linear optical spectrum by studying two different crystalline phases: the solution-phase structure and the vapor-phase structure. charge-transfer excitons are found to dominate the optical spectrum. Excitons with sizable binding energies are predicted for both phases.},
doi = {},
url = {https://www.osti.gov/biblio/840879}, journal = {Physical Review B},
number = ,
volume = 67,
place = {United States},
year = {Fri Nov 01 00:00:00 EST 2002},
month = {Fri Nov 01 00:00:00 EST 2002}
}