Supplementary Material

See the supplementary material for more detail calculate method. Strains on bandgaps calculated by the PBE functional [Figure S1 (a)]; optical adsorption of BlueP and doped BlueP by the HSE functional [Figure S1 (b)]. The total energy fluctuations during 2 ps AIMD simulations and the final geometric structures for doped BlueP [Figure S2]. Energy evolutions of electron state in doped BlueP at 100 K and 500 K [Figure S3]. Ensemble average energy and the population of electron [Figure S4] and electron-hole recombination dynamics [Figure S5] of doped BlueP. The electron transfer contributions from AD and NA mechanisms indicate the process of interlayer electron transfer is primarily influenced by the NA mechanism [Figure S6]. To provide an intuitive representation, the average non-adiabatic coupling (NAC) is also ploted [Figure S7].