Band Structure Engineering: Insights from Defects, Band Gap, and Electron Mobility, from Study of Magnesium Tantalate

Anion doping of semiconductors with nitrogen is a strategy often adopted to narrow the band gap of semiconductors and increase the range of light absorption. However, the influence of nitrogen doping on the electron mobility in the semiconductor is not fully understood and characterized. In this work, we used magnesium tantalate MgTa2O6 as a model system and hybrid density-functional theory calculations to characterize the mobility of electrons...