Density-functional approach to the band gaps of finite and periodic two-dimensional systems
arXiv:2105.01383 · doi:10.1103/PhysRevB.104.085110
Abstract
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total energy calculations performed via standard semi-local forms. We achieve this by replacing the 2D local density approximation with a more sophisticated -- yet computationally simple -- orbital-dependent modeling of the exchange potential within the procedure by Guandalini et al. [Phys. Rev. B 99, 125140 (2019)]. We showcase promising results for semiconductor 2D quantum dots and artificial graphene systems, where the band structure can be tuned through, e.g., Kekulé distortion.
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