Computation of Electronic Conductivity of Pentance By Castep As Semiconductor Material

Abstract

Density function theory (DFT) interprets the stochastic behavior of electrons and hence predicts solid-state properties of materials. CASTEP; a software to compute charge densities, spin densities, wavefunctions, relaxed atomic positions, forces, the Fermi lev-el, the total energy, and symmetry operations. Conventionally, inorganic materials like Ge, Si used to produce electronic devices. Lately, organic electronics are introduced and is a growing branch of the electronics industry. Although the rate of growth of this industry is high still, this industry is in its early stages. An organic field-effect transistor (OFET) is the major unit cells of this industry. To use organic materials as OFETs; semiconductor material bandgap must be known. In this work, the CASTEP software package was used to calculate Pentacene (organic material) bandgap, bandgap types, and values. It came up with the results that Pentacene is a material with direct bandgap and good electron conductivities.