Gaussian Expansion Method for few-body states in two-dimensional materials

Abstract

We investigate the properties of trions in transition metal dichalcogenides (TMDCs) monolayers using the Gaussian Expansion Method (GEM) adapted to two-dimensional systems. Excitons and trions in monolayer TMDCs with the chemical composition MX$_2$ in the 2H phase are studied systematically. We computed the associated exciton and trion binding energies. We find in addition to the known $J = 0$ trion the existence of a bound state with orbital angular momentum $J = 1$. The results for $J = 0$ are benchmarked against existing calculations from the Stochastic Variational Method (SVM) and Quantum Monte Carlo (QMC). Furthermore, we analyze the trion internal structure and geometry through their probability density distributions, accounting for the effects of different material shows that GEM -- widely used in studies of strongly interacting few-body systems -- is well adapted to allow comprehensive and computationally efficient investigations of trions and potentially other weakly bound few-body states in layered materials. In addition, we systematically exploit the effect of strain and dieletric environment in the $J = 1$ trion predictions, illustrated for the MoS$_2$ monolayer example.