Density functional theory based tight binding study on theoretical prediction of low-density nanoporous phases ZnO semiconductor materials. (June 2016)

• Record Type: Journal Article
• Authors: Tuoc, Vu Ngoc; Huan, Tran Doan; Minh, Nguyen Viet; Thao, Nguyen Thi
• Is Part Of: Journal of physics. Volume 726(2016)
• Publication Date: 2016-06
• Subjects: Nanoporous phases -- DFT -- II-VI semiconductor; Physics -- Congresses; 530.5
• DOI: 10.1088/1742-6596/726/1/012022
• Languages: English
• ISSNs: 1742-6588

Abstract

Abstract: Polymorphs or phases - different inorganic solids structures of the same composition usually have widely differing properties and applications, thereby synthesizing or predicting new classes of polymorphs for a certain compound is of great significance and has been gaining considerable interest. Herein, we perform a density functional theory based tight binding (DFTB) study on theoretical prediction of several new phases series of II-VI semiconductor material ZnO nanoporous phases from their bottom-up building blocks. Among these, three phases are reported for the first time, which could greatly expand the family of II- VI compound nanoporous phases. We also show that all these generally can be categorized similarly to the aluminosilicate zeolites inorganic open-framework materials. The hollow cage structure of the corresponding building block Znk Ok (k= 9, 12, 16) is well preserved in all of them, which leads to their low-density nanoporous and high flexibility. Additionally the electronic wide-energy gap of the individual Znk Ok is also retained. Our study reveals that they are all semiconductor materials with a large band gap. Further, this study is likely to be the common for II-VI semiconductor compounds and will be helpful for extending their range of properties and applications.