Adsorption of N, He, and Ne on CGe nanoribbons for sensing and optoelectronic applications
Abstract
Research into nanomaterials yields numerous exceptional applications in contemporary science and technology. The subject of this investigation is a one-dimensional nanostructure, six atoms wide, featuring hydrogen-functionalized edges. The theoretical foundation of this study relies on Density Functional Theory (DFT) and is executed through the utilization of the Vienna Ab initio Simulation Package (VASP). The outcomes demonstrate the stability of adsorption configurations, along with the preservation of the hexagonal honeycomb lattice. The pristine configuration, characterized by a wide bandgap, is well-suited for optoelectronic applications, whereas adsorption configurations find their application in gas sensing. Nitrogen (N) adsorption transforms the semiconducting system into a semi-metallic one, with the spin-up state displaying semiconductor characteristics and the spin-down state exhibiting metallic attributes. The intricate multi-orbital hybridization is explored through the analysis of partial states. While the pristine system remains non-magnetic, N adsorption introduces a magnetic moment of 0.588 μB. Examination of charge density differences indicates a significant charge transfer from N to the CGe substrate surface. Optical properties are systematically investigated, encompassing the dielectric function, absorption coefficient, and electron-hole density. Notably, the real part of the dielectric function displays negative values, a result that holds promise for future communication applications.
README: Adsorption of N, He, and Ne on CGe Nanoribbons for Sensing and Optoelectronic Applications
https://doi.org/10.5061/dryad.6hdr7sr73
Adsorption of N, He, and Ne on CGe Nanoribbons for Sensing and Optoelectronic Applications
Description of the data and file
The data in the INCAR file are input commands to VASP, which will control the structural optimization processes as well as calculate the electromagnetic properties of the system. After structural optimization, the commands in INCAR will be changed to calculate the energy band structure, density of states, and charge density difference. The process of calculating the density of partial states adds the command LORBIT=12 The process of calculating the charge density difference sets IBRION = -1 so that the structure remains unchanged.
KPOINTS is the dividing point grid for calculations on VASP. The initial KPOINTS is taken as 1x1x11, after optimization it will be increased to 1x1x100 to calculate the energy band structure and density of states of the system.