Modification of the electric properties of molecular devices via gradual increase of number of nitrogen atoms: A computational study

• Published in: Organic electronics Vol. 13; no. 5; pp. 807 - 814
• Main Authors: El-Hendawy, Morad M., El-Nahas, Ahmed M., Awad, Mohamed K.
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier B.V 01.05.2012; Elsevier
• Subjects: Applied sciences; DFT; Diblock molecular diode; Diodes; Electric field; Electric, optical and optoelectronic circuits; Electronics; Exact sciences and technology; Molecular electronics, nanoelectronics; Relative condensed Fukui function; Semiconductor electronics. Microelectronics. Optoelectronics. Solid state devices; Theoretical study. Circuits analysis and design; Diblock molecular diode; DFT; Electric field; Relative condensed Fukui function; External field; Diode; Circuit simulation; Discrete Fourier transformation; Geometrical structure; Molecular electronics; Electronic structure; Density functional method; Conjugated compound; Sulfur; Electrical characteristic
• ISSN: 1566-1199; 1878-5530
• DOI: 10.1016/j.orgel.2012.01.010

[Display omitted] ► Density functional theory was used to examine electrical properties of conjugated molecules. ► Gradual increase of nitrogen atoms in a conjugated organic molecule was investigated. ► Condensed Fukui function was used to estimate affinity of anchor atoms to electrodes. ► The HOMO–LUMO gap decreases steadily with increasing the number of nitrogen atoms. ► Energy gap can be used as a means for modifying electrical properties in a regular mode. This paper introduces a new means to manipulate electronic structures and, consequently, the electrical properties of molecular devices via gradual increase of number of nitrogen atoms in the backbone of conjugated organic molecular systems. Diblock molecules were selected for this purpose. Density functional theory (DFT) was used to investigate geometrical and electronic structures in the absence and presence of external electric field. Furthermore, the tendency of the anchor sulfur atoms toward electrodes in a simulated closed circuit was estimated from the relative condensed Fukui function. The obtained results indicated that HOMO–LUMO gap decreases steadily with increasing the number of nitrogen atoms, which would be used as a means for modifying the electrical properties in a regular mode.