Comprehensive ab initio study of doping in bulk ZnO with group-V elements

Abstract

Despite the lack of reproducible experimental confirmation, group-V elements have been considered as possible sources of p-type doping in ZnO in the form of simple and complex defects. Using ab initio calculations, based on state-of-the-art hybrid exchange-correlation functional, we study a wide range of defects and defect complexes related with N, P, As, and Sb impurities. We show that none of the candidates for p-type doping can be considered a good source of holes in the valence band due to deep acceptor levels and low formation energies of compensating donor defects. In addition, we discuss the stability of complexes in different regimes.

7 pages, 7 figures

References in corpus (1)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

Cited by in corpus (6)

• Electrostatics-based finite-size correction for first-principles point defect calculations
• Doping anatase TiO2 with group V-b and VI-b transition metal atoms: a hybrid functional first-principles study
• Many-Body electronic structure calculations of Eu doped ZnO
• N${}_2$, NO and O${}_2$ molecules in LiGaO${}_2$ in both Ga and Li sites and their relation to the vacancies
• Magnetic properties of isolated Re ion and Re-Re complex in ZnO studied by GGA +U approach
• Calculated electron paramagnetic resonance $g$-tensor and hyperfine parameters for zinc vacancy and N related defects in ZnO