Abstract:Surface and lithium diffusion properties of Si(100) doped with B and P are studied using first‐principles plane wave pseudopotential method. The calculated results show that B‐doping has a greater effect on Si(100)‐7 than P‐doping. For 0.5 mol% P‐doping, the population difference between Si5─P bonds and Si5─Si3 bonds is 0.02. For 0.5 mol% B doping, the bond population of Si5─B is 1.8 times that of Si5─Si3 and the structure fluctuates greatly. The migration of a single Li atom from V and B sites on the structur… Show more
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