Towards improved exact exchange functionals relying on GW quasiparticle methods for parametrization

Abstract

We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that the thus modified functional is able to calculate the band structure of bulk Si, Ge, GaAs, and CdTe with good quantitative accuracy at a significantly reduced computational cost as compared to GW methods. We discuss the limitations of this functional in low-dimensions by calculating the band structures of single-layer hexagonal BN and MoS${}_2$, and by demonstrating that the diameter scaling of curvature induced band gaps in single-walled carbon nanotubes is still physically incorrect using our functional; we consider possible remedies to this problem.

Submitted to Physical Review B

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Cited by in corpus (1)

• Radical Anion Functionalization of Two-Dimensional Materials as a Means of Engineering Simultaneously High Electronic and Ionic Conductivity Solids