First Principles Calculation of Ballistic Current from Electron-Hole Interaction

Abstract

The bulk photovoltaic effect (BPVE) has attracted an increasing interest due to its potential to overcome the efficiency limit of traditional photovoltaics, and much effort has been devoted to understanding its underlying physics. However, previous work has shown that theoretical models of the shift current and the phonon-assisted ballistic current in real materials do not fully account for the experimental BPVE photocurrent, and so other mechanisms should be investigated in order to obtain a complete picture of BPVE. In this Letter, we demonstrate two approaches that enable the ab initio calculation of the ballistic current originating from the electron-hole interaction in semiconductors. Using BaTiO${}_3$ and MoS${}_2$ as two examples, we show clearly that for them the asymmetric scattering from electron-hole interaction is less appreciable than that from electron-phonon interaction, indicating more scattering processes need to be included to further improve the BPVE theory. Moreover, our approaches build up a venue for predicting and designing materials with larger ballistic current due to electron-hole interactions.

References in corpus (3)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Large Bulk Piezophotovoltaic Effect of Monolayer $2H$-MoS${}_2$

Cited by in corpus (6)

• Geometric aspects of nonlinear and nonequilibrium phenomena
• Anomalous shift and optical vorticity in the steady photovoltaic current
• Optical signatures of spin symmetries in unconventional magnets
• Including many-body effects into the Wannier-interpolated quadratic photoresponse tensor
• Magnetic Bulk Photovoltaic Effect: Strong and Weak Field
• Accelerating discovery of infrared nonlinear optical materials with large shift current via high-throughput screening