Interacting holes in gated WSe2 quantum dots

We develop here a theory of the electronic properties of a finite number of valence holes in gated ${\text{WSe}}_{\text{2}}$ quantum dots, considering the influence of spin, valley, electronic orbitals, and many-body interactions. The single-particle wave functions are constructed by combining the spin-up and spin-down states of the highest valence bulk bands employing a multi-million-atom ab initio based tight-binding model solved in the wave-vector space, allowing to study up to 100-nm-radius quantum dots atomistically. The effects of the many-body interactions are determined using the configuration interaction technique, applied up to $N=6$ holes occupying up to six electronic shells with 42 orbitals. Our results show that $N=2$ holes are in the valley and spin antiferromagnetic ground state, independent of the interaction strength and the quantum dot size. However, we predict that a higher number of holes can undergo a transition to spontaneously broken symmetry valley- and spin-polarized ferromagnetic phases, highlighting the interplay between the many-body effects and the quantum dot lateral size and confining potential depth.