Fig. 3: DFT calculations of dipole-allowed transitions in Fe:MoS2 monolayers.
From: Enabling room temperature ferromagnetism in monolayer MoS2 via in situ iron-doping
a 5 × 5 MoS2 supercell with a single Fe dopant used to simulate Fe:MoS2, where Mo, S, and Fe atoms are shown as purple, yellow, and red spheres, respectively. b Spin-polarized band structure of Fe:MoS2. Spin-up (down) states are shown in blue (green). The area of each circle is proportional to the projection of the state onto the Fe atom. The red arrow shows the transition corresponding to the peak labeled “Fe:MoS2 emission” in c. The CBM and VBM of the host MoS2 are also labelled. c Spontaneous emission rates of excited MoS2 and Fe:MoS2. The emission of both MoS2 and Fe:MoS2 was taken from the spin-up CBM states in their respective systems. For Fe:MoS2, this state is indicated by the tail of the red arrow in b.
