Density functional theory based tight binding study on theoretical prediction of low-density nanoporous phases ZnO semiconductor materials

3rd International Workshop on Theoretical and Computational Physics: Complex Systems and Interdisciplinary Physics;40th National Conference on Theoretical Physics

物理学;计算机科学

Tuoc, Vu Ngoc^1 ; Huan, Tran Doan^1,2 ; Minh, Nguyen Viet^1 ; Thao, Nguyen Thi^1,3

Institute of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi, Viet Nam^1

Institute of Materials Science, University of Connecticut, Storrs

CT

06269-3136, United States^2

Hong Duc University, 307 Le Lai, Thanh Hoa city, Viet Nam^3

关键词: Aluminosilicate zeolites;    Building blockes;    High flexibility;    II-VI compounds;    Inorganic solids;    Nano-porous;    Open-framework materials;    Semiconductor compounds;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/726/1/012022/pdf
DOI  :  10.1088/1742-6596/726/1/012022

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

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 ZnkOk(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 ZnkOkis 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.