Electronic properties and optical absorption study of Arsene with PtSe2 type-II heterostructure: based on the first-principles calculation

In this work, As/PtSe2 vdW heterostructure is discussed, and the structure, electronic and optical properties of the heterostructure are quested. According to the first-calculation principle, energy band values of monolayered As and monolayered PtSe2 are calculated, which are 2.44 and 1.94 eV, respectively. To dig more potential properties of 2D materials, van der Waals force is used to connect monolayered As and monolayered PtSe2 to form a vertical heterostructure, and the energy band value of As/PtSe2 vdW heterostructure is calculated, which is 0.942 eV. Meanwhile, the heterostructure also displays type-II, which can continuously separate photogenerated electrons–holes. When studying the interface of As/PtSe2 vdW heterostructure, it is found that the charge has changed obviously. The reason for this change is that As acts as a donor layer and contributes 0.0474 |e| electrons to PtSe2, which further explains that there is a weak van der Waals force between As layer and PtSe2 layer. Finally, As/PtSe2 vdW heterostructure has an excellent light trapping ability, especially in the vicinity of the visible spectrum and near infrared, which has dramatically improved the optical properties of monolayered As and monolayered PtSe2, and is a excellent potential photocatalyst.