Fig. 1. Two doping sites of single B and N in the 2 × 2 × 1 supercell of graphyne. They are ring doping and chain doping respectively.2 × 2 × 1的石墨炔晶胞中单个B, N的两种掺杂位点, 分别为环掺杂和链掺杂

Fig. 2. Energy band of four structures: (a) B-ring doping; (b) B-chain doping; (c) N-ring doping; (d) N-chain doping.四种结构的能带图　(a) B进行环掺杂; (b) B进行链掺杂; (c) N进行环掺杂; (d) N进行链掺杂

Fig. 3. The PDOS of B, N and neighboring C1, C2 atoms with different doping sites.不同掺杂位点B, N与相邻C1, C2原子的PDOS图

Fig. 4. Flat view and side view of the electrostatic potential of B, N doped graphyne. The range of electrostatic potential is 1.0−–1.0 Ha·e^–1. B, N掺杂石墨炔静电势的平视图与侧视图(静电势范围为1.0−–1.0 Ha·e^–1)

Fig. 5. Differential charge densities: One Li at (a) H and (c) h sites of the B-doped graphyne; one Li at (b) H and (d) h sites of the N doped graphyne. The range is –0.01− 0.005 e/ų, the red area stands for electron accumulation, and the blue area stands for electron deletion. 一个Li位于B掺杂的石墨炔(a) H和(c) h位点时的差分电荷密度图; 一个Li位于N掺杂石墨炔(b) H和(d) h位点的差分电荷密度图; 其中差分电荷密度范围为–0.01−0.005 e/ų, 红色表示电子积聚, 蓝色表示电子缺失

Fig. 6. The E_ad curves of multiple Li adsorbed on B, N doped graphyne. 多个Li在B, N掺杂墨炔上的平均吸附能随储Li数量的变化

Fig. 7. (a) Top and side view of the maximum Li adsorbed with B graphyne; (b) top and side view of the maximum storage Li adsorbed N doped graphyne.(a) B掺杂石墨炔最大Li结构的俯视图和侧视图; (b) N掺杂石墨炔最大储Li结构的俯视图和侧视图

Fig. 8. Change curves of the open circuit voltage with the storage Li capacity for B, N doped graphyne. The orange dash line represents the average open circuit voltage of B doped graphyne, and the purple dash line represents the average open circuit voltage of N doped graphyne.B, N掺杂石墨炔的开路电压随储Li容量的变化, 其中橙色划线表示B掺杂石墨炔的平均开路电压, 紫色划线表示N掺杂石墨炔的平均开路电压

Fig. 9. Diffusion paths of Li on B, N doped graphyne and the corresponding energy curves. The red, green, black curves in the panels corresponds to the diffusion energy barrier on path 1, 2, 3, respectively.Li在B, N掺杂石墨炔上的扩散路径和对应的能量曲线图, 图中红色曲线对应path 1上的扩散能垒; 绿色曲线对应path 2上的扩散能垒; 黑色曲线对应path 3上的扩散能垒