Fig. 5
From: Selective self-assembly of 2,3-diaminophenazine molecules on MoSe2 mirror twin boundaries
Optimised configurations of DAP molecules adsorbed on single-layer MoSe2 surface. a, b The projected density of states of Mo atoms in the MTB and far away from the MTB (only spin-up states are shown here). The inset in a is the partial charge density of electronic states near Fermi level (pink and blue colours denote the states in the range of [0–0.3] eV and [−0.3-0] eV respectively) with an isosurface value of 2.0 × 1.0−4 e/Å3. c, e Top view and side view of DAP adsorbed on MTBs with a parallel orientation to the MTB (P site), and defect-free MoSe2 basal plane (D site). have and hamino are the equilibrium distance from the centre of DAP molecule or amino group to the top-layer Se of MoSe2 surface. d, f Charge density difference of P site and D site calculated by \({\mathbf{\rho }} = {\boldsymbol{\rho }}_{{\mathbf{MoSe}}2 + {\mathbf{DAP}}} - {\boldsymbol{\rho }}_{{\mathbf{MoSe}}2} - {\boldsymbol{\rho }}_{{\mathbf{DAP}}}\). The red and green distributions denote the electron accumulation and depletion regions, respectively. The isosurface value of the visualised charge density was set to be 4.0 × 1.0−4 e/Å3. The blue dash-line shows the charge transfer from MoSe2 to DAP molecule
