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Many-body quantum Monte Carlo study of 2D materials: cohesion and band gap in single-layer phosphorene by Frank, Tobias; Derian, Rene; Tokar, Kamil; Mitas, Lubos; Fabian, Jaroslav; Stich, Ivan is a scholarly article available to read on EtoBox.

What is Many-body quantum Monte Carlo study of 2D materials: cohesion and band gap in single-layer phosphorene about?

Quantum Monte Carlo (QMC) is applied to obtain the fundamental (quasiparticle) electronic band gap, $\Delta_f$, of a semiconducting two-dimensional (2D) phosphorene whose optical and electronic properties fill the void between graphene and 2D transition metal dichalcogenides. Similarly to other 2D materials, the electronic structure of phosphorene is strongly influenced by reduced screening, making it challenging to obtain reliable predictions by single-particle density functional methods. Advanced GW techniques, which include many-body effects as perturbative corrections, are hardly consistent with each other, predicting the band gap of phosphorene with a spread of almost 1 eV, from 1.6 to 2.4 eV. Our QMC results, from infinite periodic superlattices as well as from finite clusters, predict $\Delta_f$ to be about 2.4 eV, indicating that available GW results are systematically underestimating the gap. Using the recently uncovered universal scaling between the exciton binding energy and $\Delta_f$, we predict the optical gap of 1.75 eV that can be directly related to measurements even on encapsulated samples due to its robustness against dielectric environment. The QMC gaps are inde

Author

Frank, Tobias; Derian, Rene; Tokar, Kamil; Mitas, Lubos; Fabian, Jaroslav; Stich, Ivan

Published

2018

Language

EN