A study of atomic orbital basis sets for doped silicon nanowires

First-principle calculations are performed within Density Functional Theory to determine the accuracy of numerical atomic orbital basis sets used for studies of highly-doped silicon nanowires. Boron, phosphorous, gallium and arsenic atoms are used as dopants. Structural and electronic properties are studied and the performance of optimised basis sets is benchmarked. A good compromise between efficiency and accuracy is offered by optimised double zeta polarised basis sets. The transferability of numerical atomic orbitals for studies of silicon nanowires is tested by applying in nanowires with different orientations.