Fig. 4: Modeling of dopant levels.
From: Hydrogenic spin-valley states of the bromine donor in 2H-MoTe2
a Molecular orbital diagram adapted from ref. 64, indicating the hybridization of the orbitals according to irreps of the point-group D3h. Upon substituting the Te atom with a Br atom, the p-orbitals shift down in energy, leading to conduction band states (CBS) of E′ symmetry, originally located in the conduction band, and in-gap states (IGS), valence band states (VBS), of A′1 symmetry, originally located in the valence band. b Group theory shows that the hybridization of the Bloch states of the Q-valleys and the p-orbitals of the anion site is allowed by symmetry. This leads to two valley representations of dopant levels, one located near the valence band, ΓV BS and one located near the conduction band ΓCBS. Two additional valley representations are formed from the Kramers partners at \(\bar{{{{{{{{\bf{Q}}}}}}}}}\). c Each valley representation, ΓV BS and ΓCBS, splits into irreps A1 and E of the simple point-group C3v, which gives three irreps (2 × E1/2, E3/2) of the point double-group C3v. d Illustration of inter-valley mixing either through interlayer coupling without spin flip as described by Eq. 2a or through inter-valley coupling with spin-flip as described by Eq. 2b.
