The absorption of transition metal atoms in g-C6N6 nanoribbon induces narrow band gap semiconductor with magnetism

Abstract

The g-C6N6 is a semiconductor material, the effect of this material used in electronic and microelectronic devices is far from reaching the expected effect. To improve the overall performance of g-C6N6, this study decided to cut g-C6N6 for nanoribbons. It was found that g-C6N6 nanoribbons could not be directly used in electronic devices and microelectronic devices through first principles calculation. In order to change its properties, it was decided to adsorb two different transition metal atoms Fe and Mn in the g-C6N6 nanoribbons, respectively. The results show that g-C6N6 nanoribbons have magnetic properties after adsorbing transition metal atoms, and the two structures have spin polarization phenomena after adsorption of Fe and Mn atoms. Their energy band, density of states (DOS) and the charge density after the adsorption of transition metal atoms were analyzed. The results show that g-C6N6 nanoribbons becomes an indirect narrow band gap semiconductor by adsorbing different transition metal atoms, which improves the performance of g-C6N6 nanoribbons. Through computational molecular dynamics simulation, g-C6N6 nanoribbons can exist stably in a real environment. Our research provides theoretical support for the application of such materials in spintronics devices and optoelectronic devices.