The Transition from Type-I to Type-II SiC/GaN Heterostructure with External Strain

Two-dimensional materials are widely used as a new generation of functional materials for photovoltaic, photocatalyst, and nano-power devices. Strain engineering is a popular method to tune the properties of two-dimensional materials so that performances can be improved or more applications can be obtained. In this work, a two-dimensional heterostructure is constructed from SiC and GaN monolayers. Using first-principle calculations, the SiC/GaN heterostructure is stacked by a van der Waals interaction, acting as a semiconductor with an indirect bandgap of 3.331 eV. Importantly, the SiC/GaN heterostructure possesses a type-II band structure. Thus, the photogenerated electron and hole can be separated in the heterostructure as a potential photocatalyst for water splitting. Then, the external biaxial strain can decrease the bandgap of the SiC/GaN heterostructure. From pressure to tension, the SiC/GaN heterostructure realizes a transformation from a type-II to a type-I semiconductor. The strained SiC/GaN heterostructure also shows suitable band alignment to promote the redox of water splitting at pH 0 and 7. Moreover, the enhanced light-absorption properties further explain the SiC/GaN heterostructure’s potential as a photocatalyst and for nanoelectronics.