English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Calculating the quasiparticle (QP) band structure of two-dimensional (2D)materials within the GW self-energy approximation has proven to be a ratherdemanding 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 isnecessary for similar 3D solids. Here we use an analytical expression for thesmall $\mathbf{q}$-limit of the 2D response function to perform the BZ integralover the critical region around $\mathbf{q} = \mathbf{0}$. This drasticallyreduces the requirements on the $\mathbf{q}$-point mesh and implies asignificant computational speed-up. For example, in the case of monolayerMoS$_2$, 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 $36\times36$ mesh required with discrete BZ sampling techniques. We perform a criticalassessment of the band gap of the three prototypical 2D semiconductors MoS$_2$,hBN, and phosphorene including the effect of self-consistency at the GW$_0$ andGW level. The method is implemented in the open source GPAW code.

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