Significantly enhanced photocatalytic performance of the N-doped GeP3 monolayer: A first-principles study

Abstract

The GeP3 monolayer has been theoretically calculated as a potential photocatalytic material since its high carrier mobility. However, the narrow band gap (0.55 eV) results in its actual photocatalytic effect may not be as expected. Here, by using the first-principles calculation, the structural, electronic, and optical properties of N-doped GeP3 monolayer have been studied. In sharp contrast to the pristine GeP3 monolayer, N-doped GeP3 monolayer displays suitable band gap, excellent visible light absorption property and carrier mobility, which allows N-doped GeP3 monolayers to act as promising photocatalysts for driving hydrogen evolution reaction. For the 31.25% N-doped GeP3 monolayer, it has been recorded a tunable band gap (1.143 eV), superior light absorption coefficients (~3.5 × 105 cm−1) and electron mobility (6769.49 cm2 V−1 s−1). Theoretical calculations reveal that the band gap structure and light absorption performance can be operatively adjusted by employing strain engineering or electric field. These results provide an effective way for improving the highly active photocatalytic performance of the GeP3 monolayer.