fig2
![Unraveling the doping mechanisms in lithium iron phosphate](https://image.oaes.cc/baf3d9b8-9ca9-4739-a1e3-e13bcc8a6c70/4787.fig.2.jpg)
Figure 2. Screening for smaller band gaps of TM-LFP. A: Total electronic density of states (DOS) of LFP and Mn-LFP (taking Mn as an example) and projected DOS of Mn s, p and d states in Mn-LFP, where the Fermi levels of LFP and Mn-LFP are shifted to 0 eV. The DOS near the Fermi level mainly consists of Mn d states. B: Valence band maxima, conduction band minima and Fermi levels of all 3d, 4d and 5d TM-doped LFP models. C: Band gaps of LFP and TM-LFP. The light-yellow region denotes TM-doped structures with smaller band gaps and higher electronic conductivity. D: Band gaps of all 3d, 4d and 5d TM-doped LFP models compared with LFP, where the darker the color, the greater the band gaps. LFP: LiFePO4; TM-LFP: Transition metal-doped LFP.