Adsorption performance of modified graphene toward Ti: a first-principles investigation

In order to further explore the properties of graphene-reinforced matrix composites, the adsorption behaviors of intrinsic graphene, vacant defect graphene (VG), and Nd-doped graphene (Nd-doped) adsorbed with Ti were studied. The calculation results show that, compared with intrinsic graphene, the p-type doping and n-type doping are formed in the VG and Nd-doped, respectively. After the Ti adsorption of the above three adsorption systems, the stability of the VG and Nd-doped systems has been significantly improved. What's more, in optical performance, the absorption peaks and reflection peaks have different degrees of red-shift compared with the intrinsic graphene, indicating both adsorption and doping will change the spectral characteristics of graphene. Meanwhile, Ti adsorption can enhance absorption and reflection of graphene in the low-energy region. This study provides a novel method with the exploration of the new function of graphene for the better application of graphene-reinforced matrix composites in optoelectronic equipment in the future.