The record low thermal conductivity of monolayer cuprous iodide (CuI) with a direct wide bandgap

Abstract

Two-dimensional materials have attracted significant research interest due to the fantastic properties that are unique to their bulk counterparts. In this paper, from the state-of-the-art first-principles, we predicted the stable structure of a monolayer counterpart of γ-CuI (cuprous iodide) that is a p-type wide bandgap semiconductor. The monolayer CuI presents multifunctional superiority in terms of electronic, optical, and thermal transport properties. Specifically, the ultralow thermal conductivity of 0.116 W m⁻¹ K⁻¹ is predicted for monolayer CuI, which is much lower than those of γ-CuI (0.997 W m⁻¹ K⁻¹) and other typical semiconductors. Moreover, an ultrawide direct bandgap of 3.57 eV is found in monolayer CuI, which is even larger than that of γ-CuI (2.95–3.1 eV), promising for applications in nano-/optoelectronics with better optical performance. The ultralow thermal conductivity and direct wide bandgap of monolayer CuI as reported in this study would promise its potential applications in transparent and wearable electronics.