Computation of Electronic Conductivity of Pentance By Castep As Semiconductor Material
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.
 K. Takagi, T. Kuroda, M. Sakaida, and H. Masu, “Molecular design for tuning electronic structure of π-conjugated polymers containing fused dithienobenzimidazole units,” Polymer (Guildf)., vol. 107, pp. 191–199, Dec. 2016.
 P. Petelenz, Z. G. Soos, and E. Umbach, “Electronic processes in organic solids,” Chem. Phys., vol. 325, no. 1, pp. 1–2, Jun. 2006.
 N. T. Kalyani, H. Swart, and S. J. Dhoble, “Luminescence in Organic Semiconductors,” in Principles and Applications of Organic Light Emitting Diodes (OLEDs), Elsevier, 2017, pp. 39–64.
 Y. Shirota and H. Kageyama, “Organic materials for optoelectronic applications: Overview,” in Handbook of Organic Materials for Electronic and Photonic Devices, Elsevier, 2019, pp. 3–42.
 D. Schlettwein, “Electronic Properties of Molecular Organic Semiconductor Thin Films,” in Supramolecular Photosensitive and Electroactive Materials, Elsevier, 2001, pp. 211–338.
 M. Nitani, K. Nakayama, K. Maeda, M. Omori, and M. Uno, “Organic temperature sensors based on conductive polymers patterned by a selective-wetting method,” Org. Electron., vol. 71, pp. 164–168, Aug. 2019.
 F. Zhang, M. Funahashi, and N. Tamaoki, “Flexible field-effect transistors from a liquid crystalline semiconductor by solution processes,” Org. Electron., vol. 11, no. 3, pp. 363–368, Mar. 2010.
 G. Casula et al., “A flexible organic memory device with a clearly disclosed resistive switching mechanism,” Org. Electron., vol. 64, pp. 209–215, Jan. 2019.
 G. Fortunato, A. Pecora, and L. Maiolo, “Polysilicon thin-film transistors on polymer substrates,” Mater. Sci. Semicond. Process., vol. 15, no. 6, pp. 627–641, Dec. 2012.
 K. Ryu, I. Kymissis, V. Bulovic, and C. G. Sodini, “Direct extraction of mobility in pentacene OFETs using C-V and I-V measurements,” IEEE Electron Device Lett., vol. 26, no. 10, pp. 716–718, Oct. 2005.
 V. Coropceanu, J. Cornil, D. A. da Silva Filho, Y. Olivier, R. Silbey, and J.-L. Brédas, “Charge Transport in Organic Semiconductors,” Chem. Rev., vol. 107, no. 4, pp. 926–952, Apr. 2007.
 P. F. Van Hutten and G. K. Sujan, “Organic Conductors and Semiconductors, Structure and Morphology of,” in Reference Module in Materials Science and Materials Engineering, Elsevier, 2016.
 T. Sekitani et al., “Bending experiment on pentacene field-effect transistors on plastic films,” Appl. Phys. Lett., vol. 86, no. 7, p. 073511, 2005.
 F.-C. Chen, “Organic Semiconductors,” in Encyclopedia of Modern Optics, Elsevier, 2018, pp. 220–231.
 M. Ribeiro, “Electronic band gaps corrections using total energy with DFT/LDA-½ quasi-particle approximation,” Comput. Mater. Sci., vol. 167, pp. 228–236, Sep. 2019.
 J. Bergès, J. Caillet, J. Langlet, and J. Kozelka, “Hydration and `inverse hydration’ of platinum(II) complexes: an analysis using the density functionals PW91 and BLYP,” Chem. Phys. Lett., vol. 344, no. 5–6, pp. 573–577, Aug. 2001.
 I. A. Pašti, A. Jovanović, A. S. Dobrota, S. V. Mentus, B. Johansson, and N. V. Skorodumova, “Atomic adsorption on pristine graphene along the Periodic Table of Elements – From PBE to non-local functionals,” Appl. Surf. Sci., vol. 436, pp. 433–440, Apr. 2018.
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
The SJET holds the rights of all the published papers. Authors are required to transfer copyrights to journal to make sure that the paper is solely published in SJET, however, authors and readers can freely read, download, copy, distribute, print, search, or link to the full texts of its articles and to use them for any other lawful purpose.
The SJET is licensed under Creative Commons Attribution-NonCommercial 4.0 International License.