Using rigorous ab initio calculations of many-body electron-electron, electron-phonon, electron-hole, and exciton-phonon couplings, we demonstrate that the recently discovered semiconducting phase, clustered-P1 borophene, can exhibit an optical gap of 0.74 eV and possesses a substantial binding energy of 1.5 eV at room temperature. Additionally, it features a significantly faster nonradiative recombination rate at room temperature. The profound impact of dynamical self-energies originating from pure electron-phonon interactions results in a noteworthy zero-point renormalization of the quasiparticle direct and indirect gaps, leading to large shifts of 73 and 91 meV, respectively. We demonstrate strong, incoherent interactions between electrons and holes with lattice vibrations, resulting in a significant redshifting of the absorption spectrum at 0 K. The pivotal phonon modes responsible for shaping the lowest bound exciton originates from the spectral range of 350-950 cm~(-1) and also exhibits resilience against temperature variations. Notably, the room temperature nonradiative lifetime of the lowest bound exciton is found to be significantly smaller (～40 fs) compared to its intrinsic radiative lifetime (～0.6 ns). These remarkable outcomes collectively suggest that clustered-P1 borophene is a formidable contender for the development of near-ultraviolet optoelectronic devices.
Nanoscale Device Research Laboratory, Department of Electronics Systems Engineering, Indian Institute of Science, Bangalore 560012, India
Electronic Structure Theory Group, Department of Electronics and Communication Engineering, Indian Institute of Information Technology-Allahabad, Uttar Pradesh 211015, India
NETL
NSTL
Amer Physical Soc
