Premium
Theoretical study of structures and properties of some silole compounds
Author(s) -
Dung Tran Ngoc,
Van Trang Nguyen,
Thoa Tran Thi,
Thuy Phan Thi,
Thanh Dinh Thi Mai,
Hue Nguyen Thi Minh
Publication year - 2020
Publication title -
vietnam journal of chemistry
Language(s) - English
Resource type - Journals
eISSN - 2572-8288
pISSN - 0866-7144
DOI - 10.1002/vjch.201900160
Subject(s) - density functional theory , oligomer , materials science , band gap , semiconductor , range (aeronautics) , spectroscopy , luminescence , chemical physics , hybrid functional , computational chemistry , nanotechnology , chemistry , optoelectronics , polymer chemistry , physics , composite material , quantum mechanics
Structures and properties of some oligomer silole compounds have been studied using the Density Functional Theory (DFT) at B3LYP/6‐31++G(d,p) levels. We have identified 32 stable geometries with some important properties such as band gap, UV‐Vis spectroscopy. The band gaps of these siloles range from 2.0 to 3.0 eV, which can promise that the siloles are potential materials for semiconductor and luminescence.