First-principles computation of boron-nitride-based ultrathin UV-C light emitting diodes

TL;DR

This paper uses first-principles calculations to design ultrathin UV-C LEDs based on hexagonal boron nitride, aiming to enable shadow-free surface disinfection with potential applications in germ and virus inactivation.

Contribution

It identifies core components and proposes a specific structure for hBN-based UV-C LEDs through detailed first-principles analysis.

Findings

Electrons and holes confined in multiple quantum wells of hBN.

Identification of effective p- and n-doping candidates for hBN.

Proposal of a concrete UV-C LED structure based on the findings.

Abstract

Short wavelength ultraviolet (UV-C) light deactivates DNA of any germs, including multiresistive bacteria and viruses like COVID-19. Two-dimensional (2D) material-based UV-C light emitting diodes can potentially be integrated into arbitrary surfaces to allow for shadow-free surface disinfection. In this work, we perform a series of first-principles calculations to identify the core components of ultrathin LEDs based on hexagonal boron nitride (hBN). The electrons and holes are predicted to be confined in multiple quantum wells (MQWs) by combining hBN layers with different stacking orders. Various p- and n-doping candidates for hBN are assessed, and the relative p- and n-type metal contacts with low Schottky barrier heights are identified. The findings are summarized in a concrete UV-C LED structure proposal.