Substrate Ferroelectric Proximity Effects Have a Strong Influence on Charge Carrier Lifetime in Black Phosphorus.
basic_science · Level V
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- Record sourced from PubMed, PMID 37903224.
- Also identified by DOI 10.1021/acs.nanolett.3c03570.
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Abstract
By stacking monolayer black phosphorus (MBP) with nonpolarized and ferroelectric polarized bilayer hexagonal boron nitride (h-BN), we demonstrate that ferroelectric proximity effects have a strong influence on the charge carrier lifetime of MBP using nonadiabatic (NA) molecular dynamics simulations. Through enhancing the motion of phosphorus atoms, ferroelectric polarization enhances the overlap of electron-hole wave functions that improves NA coupling and decreases the bandgap, resulting in a rapid electron-hole recombination completing within a quarter of nanoseconds, which is two times shorter than that in nonpolarized stackings. In addition to the dominant in-plane A<sub>g</sub><sup>2</sup> mode in free-standing MBP, the out-of-plane high-frequency A<sub>g</sub><sup>1</sup> and low-frequency interlayer breathing modes presented in the heterojunctions drive the recombination. Notably, the resonance between the breathing mode within bilayer h-BN and the B<sub>1u</sub> mode of MBP provides an additional nonradiative channel in ferroelectric stackings, further accelerating charge recombination. These findings are crucial for charge dynamics manipulation in two-dimensional materials via substrate ferroelectric proximity effects.