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

Journal Article · Fri Nov 01 00:00:00 EST 2002 · Physical Review B

OSTI ID:840879

Tiago, Murilo L; Northrup, John E; Louie, Steve G

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.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: 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)
• DOE Contract Number: AC03-76SF00098
• OSTI ID: 840879
• Report Number(s): LBNL-55061; R&D Project: 506701; TRN: US0502184
• Journal Information: Physical Review B, Vol. 67; Other Information: Journal Publication Date: 03/31/2003; PBD: 1 Nov 2002
• Country of Publication: United States
• Language: English

Related Subjects

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BETHE-SALPETER EQUATION
ENERGY GAP
EXCITONS
OPTICAL PROPERTIES
PENTACENE