Application of quantum chemistry to nanotechnology: electron and spin transport in molecular devices

Abstract

Rapid progress of nanotechnology requires developing novel theoretical methods to explain complicated experimental results and predict new functions of nanodevices. Thus, for the last decade, one of the challenging works of quantum chemistry is to understand the electron and spin transport phenomena in molecular devices. This critical review provides an extensive survey of on-going research and its current status in molecular electronics with the focus on theoretical applications to diverse types of devices along with a brief introduction of theoretical methods and its practical implementation scheme. The topics cover diverse molecular devices such as molecular wires, rectifiers, field effect transistors, electrical and optical switching devices, nanosensors, spin-valve devices, negative differential resistance devices and inelastic electron tunnelling spectroscopy. The limitations of the presented method and the possible approaches to overcome the limitations are addressed (183 references).

Oxide Nanomaterials: Synthetic Developments, Mechanistic Studies, and Technological Innovations

“…[39] Crystal structure prediction from first principles and atomic-scale modeling techniques are expected to play a fundamental role in future theoretical concepts for nanomaterials preparation. [40] The present article is focused on the classic oxide types that have traditionally attracted the most intense technological interest.…”

Band structure engineering and transport properties of aluminium phosphide nanoribbon – A first-principles study

“…Moreover, controlling the transport phenomena along nanoelectronic devices is a challenging task. To date, there are numerous reports in molecular electronic devices, which are used for rectification, switching, optoelectronics and spintronics applications [14][15][16][17][18][19][20][21][22][23]. The novel aspect of the work is to design AlP nanoribbon with substitution impurities and AlP nanoribbon is used as a molecular device.…”

Exploring electronic transport properties of AlN nanoribbon molecular device – A first-principles investigation

“…The transport phenomena of electrons in molecular electronic devices are one of the challenging tasks in applied science field. The molecular electronic device assembly with a single molecule or a layer of molecules between the source and drain electrodes is a favorable option for conventional electronics [15]. Recent reports show that rectification, switching and controlling the current flow across the molecular device with bias voltage or applied magnetic field are possible [16e19].…”