Program

O.16 -- Oral, NCTP-40

Date: Wednesday, 29 July 2015

Time: 14h00 - 14h20

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

Vu Ngoc Tuoc,(1), Tran Doan Huan(1,2), Nguyen Viet Minh(1), Nguyen Thi Thao(1,3)

(1) Institute of Engineering Physics, Hanoi University of Science and Technology, 1 Dai Co Viet Road, Hanoi, Vietnam (2) Institute of Materials Science, University of Connecticut, Storrs, CT 06269-3136 USA (3)Hong Duc University, 307 Le Lai, Thanh Hoa city, Vietnam

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 series of II-VI semiconductor material (ZnO, ZnS, CdS, CdSe, CdTe) nanoporous phases from their bottom-up building blocks. Among these, three phases are reported for the first time, which may greatly extended the family of II-VI compound nanoporous phases. We also show that they are all generally can be categorized similarly to the aluminosilicate zeolites inorganic open-framework materials. The hollow cage structure of the corresponding building block AkBk (A=Zn,Cd B=O,S,Se,Te) 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 AkBk is also retained. Our study reveals that they are all semiconductor 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 Keywords: Nanoporous phases, DFT, II-VI semiconductor

Presenter: Vu Ngoc Tuoc