PtSe2 MONOLAYER, AND THE HETEROSTRUCTURE OF PtSe2 AND MoSe2, AS CASE STUDIES IN THE PREPARATION OF THE CIF FILES OF SEVERAL NANOMATERIALS WITH PtSe2 AS COMPONENT, USING VESTA

ABSTRACT

It is uncommon to prepare nanomaterial input files for computational analysis programs like Quantum Espresso, especially since the nanomaterials in development are redefining how we study materials. In order to transform the input files of the bulk materials into other types of nanostructures, such as monolayers, heterostructures with combinations of their base atoms as a component, and other similar nanostructures, we used the VESTA (Visualization for Electronic and Structural Anaysis) software. Therefore, in order to prepare for further computational analysis and simulations to be run on these materials, this research focused on the study of nanomaterials in general and specifically the study of nanomaterials that include the semiconductor PtSe2, including its 2-d Monolayer, the heterostructure of PtSe2 and MoSe2, and the PtSe2 nanowire. BURAI, , a Quantum Espresso GUI, was used to impute all of the CIF files in order to validate the applicability and authenticity of the aforementioned files. When the PtSe2 monolayer's CIF file, and the PtSe2-MoS2 heterostructure is opened, it shows a representation of the material that corresponds to the TEM (Transmission Electron Microscopy) image from the literature.