Controlling the Charge Carrier Dynamics of O-BN Monolayer Through Pnictogen Family Atoms Doping

In the quest for an efficient solar energy harvester, one should focus on materials that have a large carrier lifetime. Using time-domain density functional theory combined with nonadiabatic molecular dynamics simulations, we herein established that single-atom doping from the pnictogen family can effectively alter the electron-hole recombination time in o-BN monolayer as compared to pristine sheet. Our study reveals that with increasing the mass of the dopant atoms, the carrier lifetime increases. Bismuth having the highest atomic mass among the pnictogen family can extend the carrier lifetime to 4.46 ns as compared to 2.18 ns of the pristine system. This trend of increasing carrier lifetime with the atomic mass of the doping atoms is due to a reduction in the decoherence time. Thus, doping with pnictogen family atoms offers a rational approach to enhance the photovoltaic performance.