First Principal Simulation Study of Human Body Compatible Molecular Single Electron Transistors

Considering the importance of single-electron transistors (SETs), many studies have been done over the past decade to develop the use of SETs and improve their efficiency in both the experimental and theoretical fields. One of the most important challenges in SETs study is their optimization for use in human-compatible Nanobots for purposes such as drug delivery and destruction of cancer cells. Therefore, the use of human-compatible molecules as an island in these transistors is very significant. In this work, the density functional theory (DFT) & non-equilibrium Green’s function (NEGF) methods have been used for SETs modeling study of the first principle computations in the coulomb barricade system of SETs based upon the metal-organic complex of ascorbic acid (vitamin C), thiamine (vitamin B1), riboflavin (vitamin B2), nicotinic acid (vitamin B3), pantothenic acid (vitamin B5), pyridoxine (vitamin B6), biotin (vitamin B7) and folic acid (vitamin B9). The isolated molecules and SET structures are analyzed based upon premises of overall energies, ionization energies, affection energies, addition energies, charging energies, gate coupling constant, density of states (DOS) plot, and charge stability diagrams (CSDs). It’s established that riboflavin (vitamin B2) in the habitat of SET has a decline in the additional energy and has the lowest addition energy and lowest charging energy at the neutral charge in the SET environment along with higher conductivity as evident from the CSD comparison has been revealed. Summing up the results and analyses indicate that a riboflavin molecule is a suitable option for SETs with a molecular island compatible with the human body.