The electronic, magnetic, and optical behaviors of graphyne modulated by metal atoms adsorption: a first-principles study

The electronic, magnetic, and optical behaviors of graphyne modulated by various adsorbed metal atoms (Li, Na, K, Mg, Ca, Al, and Zn) from typical metal-ion batteries are studied by first-principles calculation. Notably, Mg and Zn adsorption systems are deemed unstable. In contrast, Li, Na, K, Ca, and Al systems exhibit two preferential adsorption sites, with the optimal position being the hollow center site within the large acetylenic ring. Upon the adsorption of these metal atoms, except for Ca adsorption systems exhibit semi-metallic behavior, while the other metal adsorption systems induced a transition from p-type to n-type semiconductors with decreased band gaps. Intriguingly, the inherent magnetism of the metal atoms vanished, resulting in a total magnetic moment of 0 μ B for the adsorption systems. Furthermore, the optical absorption and reflectivity peak positions for Ca adsorption systems show a significant redshift from violet to green and blue light regions. Conversely, other adsorption systems exhibit new absorption and reflection peaks in the infrared range, accompanied by an increase in both absorption coefficient and reflectivity across various spectral regions. These findings are conducive to the application in the field of novel optoelectronics and optical films.