Machine learning and DFT-based combined framework for predicting transmission spectra of quantum-confined bio-molecular nanotube.

Context: The Adenine-based nanotube is theoretically designed, and its transmission spectra are investigated. The quantum-confined Adenine nanotube shows electronic transmission of the carrier at minimum stress. In this paper, the prediction of transmission spectra of the quantum-confined bio-molecular nanotube is investigated and deeply studied.

Implementation of biomolecular logic gate using DNA and electrically doped GaAs nano-pore: a first principle paradigm.

One of the emerging areas of today's research arena is molecular modeling and molecular computing. The molecular logic gate can be theoretically implemented from single-strand DNA which consists of four basic nucleobases. In this study, the electronic transmission characteristics of DNA chain are investigated to form the logic gate.

First principle study of the self-switching characteristics of the guanine based single optical molecular switch using carbon nanotube electrodes.

The switching property of an optical single molecular switch based on a single DNA molecule guanine with a single walled carbon nanotube electrode has been investigated using density functional theory along with non-equilibrium Green's function based first principle approach. The semi-empirical model of this single bio-molecular switch has been operated at an ultra-high 25 THz frequency in mid-UV range. This single bio-molecule comprises switching activity upon UV photo-excitation.

First principle approach towards logic design using hydrogen-doped single-strand DNA.

Molecular logic gate has been proposed using single-strand DNA (ssDNA) consisting of basic four nucleobases. In this study, density functional theory and non-equilibrium Green's function based first principle approach is applied to investigate the electronic transmission characteristics of ssDNA chain. The heavily hydrogen-doped-ssDNA (H-ssDNA) chain is connected with gold electrode to achieve enhanced quantum-ballistic transmission along 〈1 1 1〉 direction.

Atomic scale modeling of electrically doped p-i-n FET from adenine based single wall nanotube.

The Field Effect Transistor (FET) characteristics has been observed from a single-walled Adenine nanotube device using Density Functional Theory associated with Non Equilibrium Green's Function based First Principle approach. This device is electrically doped which shows both n and p channel characteristics of a p-i-n FET. This device is designed and originated from a single-walled biomolecular nanotube structure.