Two-dimensional metal-phosphorus monohydrides

Abstract

In the rapidly expanding field of two-dimensional (2D) materials, special attention is given to systems that can be stabilized as free-standing monolayers. Here we use density-functional theory calculations to show how a well-established synthesis route can prepare stable 2D sheets of P-based hydrides. In particular, we show that strongly exothermic topotactic reactions of suitable AlB2-like precursors produce 2D materials with stoichiometries CuPH, AuPH, AgPH and PdPH. This novel family of monolayer systems provides multifunctional building blocks for devices as it includes metals, semimetals (with Dirac-like cones) and semiconductors with small or wide energy band gaps.