A STUDY ON THEORETICAL PREDICTION OF NANOPOROUS STRUCTURES FROM ZnS SEMICONDUCTION MATERIALS

Tóm tắt

Nanoporous structures have different properties and applications without changing the chemical composition. Therefore, predicting and synthesizing new nanoporous polymorphs of ZnS has a practical significance and has become one of the strong research directions. In this article, we perform a study based on the DFTB+ method to theoretically predict a series of new nanoporous structures of ZnS. These structures are created from the basic building blocks (ZnS)k (k = 9, 12, 16), they are clusters of molecules with high symmetry. Our results also indicate that all the nanoporous structures are predicted to be completely different mechanical and electrical properties. That proves it is possible to control the mechanical and electrical properties of materials through the configuration of the structure. The characteristic parameters of the ZnS nanoporous structures are examined in detail