Nanoswitch-based on ring-opening of 1,3-cyclohexadiene molecule
Sergeyev D.
January 2021Universiti Malaysia Perlis
International Journal of Nanoelectronics and Materials
2021#14Issue 149 - 60 pp.
In the framework of the density functional theory, in combination with the method of non-equilibrium Green functions (DFT+NEGF), electric transport characteristics of nanoswitch-based on ring opening of the 1,3-cyclohexadiene molecule (1,3-CHD) are modelled and analyzed. The main electrotransport characteristics (density of states, transmission spectrum, current-voltage characteristics (CVC), dI/dV-characteristics) of a nanoswitch, consisting of Au(111) electrodes forming a nanogap of ~ 10.37 Å, where a 1,3-CHD molecule is placed, upon external exposure of which its rings are opened and turns into a molecule of 1,3,5-hexatriene (1,3,5-HT). The opening of CHD molecule ring noticeably changes the transmission spectrum of the nanodevice: a new peak appears at an energy of 4.4 eV and the width of this peak increases with increasing distance between the ends of the opening σ-bound atoms. An analysis of the transmission spectrum, CVC and dI/dV-characteristics revealed that the 1,3-CHD molecule weakly transmits electric current in the nanosystems under consideration than the 1,3,5-HT molecule. With increasing distance between the final CHD atoms, the slope of the CVC of nanodevices increases, which indicates a decrease in the electrical resistance of the molecule after ring opening. The considered nanoswitch can be used as building blocks for creating logical gates in computer technology.
1,3,5-hexatriene , 1,3-cyclohexadiene , Current-voltage characteristics , Electrotransport , Nanoswitch
Text of the article Перейти на текст статьи
Department of Physics, K. Zhubanov Aktobe Regional State University, Aktobe, Kazakhstan
Department of Radio Electronics, T. Begeldinov Aktobe Avation Institute, Aktobe, Kazakhstan
Department of Physics
Department of Radio Electronics
10 лет помогаем публиковать статьи Международный издатель
Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026