Efficient many-body calculations of 2D materials using exact limits for the screened potential: Band gaps of MoS$_2$, hBN, and phosphorene

TL;DR

This paper introduces an analytical approach to efficiently compute quasiparticle band structures of 2D materials within the GW approximation, significantly reducing computational costs while accurately determining band gaps of MoS$_2$, hBN, and phosphorene.

Contribution

The authors develop an analytical expression for the small q-limit of the 2D response function, enabling faster GW calculations for 2D materials without sacrificing accuracy.

Findings

Achieved convergence of MoS$_2$ band gap with fewer q-points

Validated method on hBN and phosphorene

Open source implementation in GPAW

Abstract

Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong $\mathbf{q}$-dependence of the 2D dielectric function around $\mathbf{q} = \mathbf{0}$ that calls for a much denser sampling of the Brillouin zone than is necessary for similar 3D solids. Here we use an analytical expression for the small $\mathbf{q}$-limit of the 2D response function to perform the BZ integral over the critical region around $\mathbf{q} = \mathbf{0}$. This drastically reduces the requirements on the $\mathbf{q}$-point mesh and implies a significant computational speed-up. For example, in the case of monolayer MoS$_2$, convergence of the $G_0W_0$ band gap to within $\sim 0.1\,\mathrm{eV}$ is achieved with $12\times 12$ $\mathbf{q}$-points rather than the $36\times 36$ mesh required with discrete BZ sampling techniques. We perform a critical assessment of the band gap of the three prototypical 2D semiconductors MoS$_2$, hBN, and phosphorene including the effect of self-consistency at the GW$_0$ and GW level. The method is implemented in the open source GPAW code.