Near-Infrared Optical Response and Carrier Dynamics for High Photoconversion in Tellurene

• DOI: 10.1021/acs.jpcc.1c10526
• Publication Date: 2022-04-05T17:58:55Z
• Authors: Cesar E. P. Villegas; Alexandre R. Rocha
• Keywords: 0103 physical sciences; 7. Clean energy; 541; 01 natural sciences

Materials for applications in solar cells require a combination of features including an appropriate band gap and long relaxation times photoexcited hot carriers. On the basis ab initio many-body perturbation theory, spin–orbit interaction, we investigate photocarrier generation dynamics α-tellurene. We show that electrons are mainly generated near-infrared range, starting at 0.89 eV forming excitons strongly bound, compared to its bulk counterpart, with binding energy 0.31 eV. also explore role electron–phonon finding electronic states first conduction minimum couples weakly phonons, yielding longer electron lifetimes (up 70 fs) mean free paths up 37 nm. extraction holes may result challenging task as these carriers possess sub-3 nm paths. finally estimate 1-nm-thick α-Te provides short-circuit current density 6.7 mA/cm2 maximum power conversion efficiency 4.4%, which highlights potential efficient photovoltaic device development.