AB
INITIO AND DENSITY FUNCTIONAL STUDIES OF POLYTHIOPHENE
ENERGY BAND GAP
Arnold C. Alguno*a, Wilfredo C. Chunga, Rolando V. Bantaculob, Reynaldo M. Vequizob,
Hitoshi Miyatac, Edgar W. Ignacio*d and Angelina M. Bacala*b
aCollege of Arts and Sciences, NORMISIST, Ampayon, Butuan City, Philippines
bDepartment of Physics, MSU-IIT, Iligan City, Philippines
cDepartment of Physics, Niigata University, Ikarashi, Japan
dDepartment of Chemistry, MSU-IIT, Iligan City, Philippines
ABSTRACT -- The energy band gap of intrinsic thiophene monomer and dimer were calculated using Hartree-Fock (HF) and density functional theory (DFT) methods employing various combinations of exchange and correlation functionals with electron core potential (ECP) split valence basis sets. HF overestimates band gap by up to 6.10 eV for thiophene monomers and dimers. DFT calculations with hybrid functionals (B3LYP and B3P86) give an excellent results (4.06 eV and 4.11 eV) which are in good agreement with the experimental energy band gap (4.05 eV).
KEYWORDS -- Energy band gap; density functional theory; ab initio; HOMO-LUMO; thiophene
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