Theoretical Prediction of ZnO Nanoporous Allotropes with Triangular Hollow
Vu, Ngoc Tuoc
Nguyen, Thi Thao
Nguyen, Thi Thao
The advancement of technology has now made to enable not only growth
materials in layer-by-layer or even in sub-layer with a desired
ingredient. Further, it is expected to enable to manipulate on material
layers at the desired address. This opens up opportunities for creating
porous structures with specific allotropes - the purpose of materials
engineering geometry. Zinc oxide (ZnO) material, along with wurtzite and
zinblende, has been found in a large number of allotropes with
substantially different properties, and hence, applications. Therefore,
predicting and synthesizing new classes of ZnO allotropes is of great
significance and has been gaining considerable interest. Herein, we
perform a density functional theory based study, predicting several new
series of ZnO hollow structures using the engineering geometry approach.
The geometry of the building blocks allows for obtaining a variety of
triangular, low-density nanoporous, and flexible hollow structures. We
discuss their stability by means of the free energy computed within the
lattice-dynamics approach. We show that all the reported structures are
wide band gap semiconductors. Their electronic band structures are
finally examined in detail.
Chi tiết xin mời tham khảo tại http://repository.vnu.edu.vn/handle/VNU_123/55528
Title: | Theoretical Prediction of ZnO Nanoporous Allotropes with Triangular Hollow |
Authors: | Vu, Ngoc Tuoc Nguyen, Thi Thao |
Keywords: | Nanoporous;Density Functional Theory (DFT);semiconductor |
Issue Date: | 2016 |
Publisher: | H. : ĐHQGHN |
Series/Report no.: | Vol. 32;No. 3 (2016) |
Description: | p. 1-10 |
URI: | http://repository.vnu.edu.vn/handle/VNU_123/55528 |
ISSN: | 2588-1124 |
Appears in Collections: | Mathematics and Physics |
Nhận xét
Đăng nhận xét