Ab initio calculation of valley splitting in monolayer δ-doped phosphorus in silicon

Abstract

The differences in energy between electronic bands due to valley splitting are of paramount importance in interpreting transport spectroscopy experiments on state-of-the-art quantum devices defined by scanning tunneling microscope lithography. We develop a plane-wave density functional theory description of these systems which is size-limited due to computational tractability. We then develop a less resource-intensive alternative via localized basis functions, retaining the physics of the plane-wave description, and extend this model beyond the capability of plane-wave methods to determine the ab initio valley splitting of well-isolated δ-layers. In obtaining agreement between plane-wave and delocalized methods, we show that the valley splitting has been overestimated in previous ab initio calculations by more than 50%.

References in corpus (2)

• Effective mass theory of monolayer δ-doping in the high-density limit
• Thermodynamic stability of neutral Xe defects in diamond

Cited by in corpus (9)

• Silicon Quantum Electronics
• Hybrid spin and valley quantum computing with singlet-triplet qubits
• Observation and origin of the $\Delta$-manifold in Si:P $\delta$-layers
• Conductivity and size quantization effects in semiconductor $\delta$-layer systems
• Electronic properties of delta-doped phosphorus layers in silicon and germanium
• Large-scale atomistic density functional theory calculations of phosphorus-doped silicon quantum bits
• Electronic transport in Si:P delta-doped wires
• Electronic structure of boron and aluminum $\delta$-doped layers in silicon
• First principles band structure of interacting phosphorus and boron/aluminum $\delta$-doped layers in silicon