First-principles calculations on strain tunable hyperfine Stark shift of shallow donors in Si

Abstract Control of hyperfine interaction strength of shallow donors in Si is one of the central issues in realizing Kane quantum computers. First-principles calculations on the hyperfine Stark shift of shallow donors are challenging since large supercells are needed to accommodate the delocalized donor wave functions. In this work, we investigated the hyperfine Stark shift and its strain tunability for shallow donors P and As in Si using the potential patching method based on first-principles density functional theory calculations. The good agreement between our calculations and experimental results confirms that the potential patching method is a feasible and accurate first-principles approach for studying wave-function-related properties of shallow impurities, such as the Stark shift parameter. It is further shown that the application of strain expands the range of hyperfine Stark shift and helps improve the response of shallow donor based qubit gates. The results could be useful for developing quantum computing architectures based on shallow donors in Si.