Conductivity modulation of interstitially chemisorbed Manganese atom on Graphene for nanoelectronic application

In this study, electronic properties of Manganese atom doped Graphene are studied using Atomistix Tool Kit-Virtual NanoLab (ATK-VNL), QuantumWise simulation package. All the calculations are done using density functional theory. The doping of Manganese atom creates a small band gap and this gap increases with increasing doping concentrations. Chemical potential measurements exhibit a rise in the values for pristine Graphene is − 10.48 to − 9.91 eV for single doped atom to − 9.87 eV for double doped Manganese atom to − 9.57 eV for triple atom doped Manganese. Total energy calculated for pristine, one, two and three Manganese atom doped Graphenes are as − 4506.6, − 4599.5, − 4691.97 and − 4789.31 eV, respectively. Optical spectrum plots also support the aforementioned characteristics deviation in the pristine Graphene. Transmission spectrum is also varied for pristine Graphene in comparison to one, two and three Manganese atom doped nanosheets. Density of states calculations also illustrates the rise in the values for the number of states occupied by electrons for pristine Graphene, one to three Manganese atom doped nanosheet, respectively. The flow of current reduces with increasing number of impure atoms. Understanding the effect of Manganese as dopant at different lattice sites of 2D-Graphene helps in designing conductivity tunable Graphene based electro-mechanical devices and sensors for myriad nanoelectronic applications.