X-Doped (X = C, N, F, P) ZnO Sheet: Density Functional Theory Calculations

Kökten, Hatice
The structural and electronic properties of honeycomb-like zinc oxide sheet has been investigated by performing density functional theory calculations. Carbon, Nitrogen, Fluorine and Phosphorus atom doped form of ZnO sheets have been considered for calculations as well as their defect free forms. All systems under consideration have been fully optimized. The substitution atoms have been replaced on the oxygen site in the neutral charge state. All the calculations have been repeated for different cell sizes. Excess charges, bond lengths and formation energies have been calculated and compared with each other. It has been found that P atom substitution expands the bond length with respect to pristine sheets. C atom substitution yields relatively larger charge transfer from C to the lattice. P atom substitution is an exothermic process, for the others the process is an endothermic.

Citation Formats
H. Kökten and Ş. ERKOÇ, “X-Doped (X = C, N, F, P) ZnO Sheet: Density Functional Theory Calculations,” JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, vol. 12, no. 3, pp. 395–398, 2015, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/41166.