DFT Study Of Nitrogen-Doped Silicon: Analysis Of Structural Distortion, Electronic Properties And Formation Energy
DOI:
https://doi.org/10.64252/7ypetp32Keywords:
Nitrogen doping, Silicon, Density Functional Theory (DFT), Electronic structure, Lattice distortion, Formation energy, VASP simulation.Abstract
This paper is based on the Density Functional Theory (DFT) to explain the structure and electronic characteristics of N-doped Si. The supercell was a 24 box and a single Si atom was substituted with a N atom in order to record the doping effect. Analysis of structure showed a shortened N-Si bond length of 1.89 Å and longer Si-Si bond lengths of 2.41 Å, which showed localized lattice strain. The greatly pronounced deep states in the electronic density of states (DOS) closed the effective band gap. When calculated formation energy was in equilibrium, it was thermodynamically unstable. All these findings offer theoretical explanations to the constraints and opportunities available in N doping to manipulate the Si properties in going green and to use this material in the semiconductors.
