Efficient calculation of trion energies in monolayer transition metal dichalcogenides
arXiv:2411.09376 · doi:10.1103/PhysRevB.111.085404
Abstract
The reduced dielectric screening in atomically thin semiconductors leads to remarkably strong electron interactions. As a result, bound electron-hole pairs (excitons) and charged excitons (trions), which have binding energies in the hundreds and tens of meV, respectively, typically dominate the optical properties of these materials. However, the long-range nature of the interactions between charges represents a significant challenge to the exact calculation of binding energies of complexes larger than the exciton. Here, we demonstrate that the trion binding energy can be efficiently calculated directly from the three-body Schrödinger equation in momentum space. Key to this result is a highly accurate way of treating the pole of the electronic interactions at small momentum exchange (i.e., large separation between charges) via the Landé subtraction method. Our results are in excellent agreement with quantum Monte Carlo calculations, while yielding a substantially larger ratio of the trion to exciton binding energies than obtained in recent variational calculations. Our numerical approach may be extended to a host of different few-body problems in 2D semiconductors, and even potentially to the description of exciton polarons.
arXiv comment12 pages, 8 figures. Accepted version
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