Program

P.74 -- Poster, NCTP-42

Date: Wednesday, 2 August 2017

Time: 08h30 - 10h00

Computational predictions of the new Gallium nitride nanoporous structures

Le Thi Hong Lien, Do Thi Duong, Nguyen Thu Huyen and Vu Ngoc Tuoc

(1) Hanoi university of technology and science (2)Hongduc university

Nanoporous structural prediction is emerging area of research because of their advantages for a wide range of materials science and technology applications in opto-electronic, environment, sensors, shape-selective and bio-catalysis, to name just a few. We propose a computationally and technically feasible approach for predicting Gallium nitride nanoporous structures with hollows at the nano scale. The designed porous structures structures are studied with computations using the density functional tight binding and conventional density functional theory methods, revealing a variety of promising mechanical and electronic properties, which can potentially find future realistic applications. Their stability is discussed by means of the free energy computed within the lattice-dynamics approach. Our calculations also indicate that all the reported hollow structures are wide band gap semiconductors in the same fashion with their parent's bulk stable phase. The electronic band structures of these nanoporous structures are finally examined in detail. Keyword: Gallium nitride, nanoporous; Structure prediction; Density functional tight-binding

Presenter: Le Thi Hong Lien