|Title of the article||
MODIFICATION OF HOMO-LUMO GAP
Bogdanova Dar'ya Aleksandrovna, Candidate of physical and mathematical sciences, assistant, sub-department of engineering physics, Ulyanovsk State University (42 Lva Tolstogo street, Ulyanovsk, Russia), bogdanovaDA8@gmail.com
Background. The main interest in carbon nanotubes in the field of micro- and nanoelectronics is associated with their potential applications in creating various metal-semiconductor and semiconductor-semiconductor structures. To implement such structures in practice it is necessary to have a mechanism of effective control over the width of HOMO-LUMO energy gap of nanotubes. One of the most promising among these mechanisms is the hydrogen chemisorption on the nanotubes, which can be considered as surface doping. The aim of this work is to theoretically study the dependence of nanotube's HOMO-LUMO gap on the hydrogen coating's magnitude for both outer and inner types of regular hydrogen chemisorption on “zigzag” single-walled carbon nanotubes.
hydrogen chemisorption, hydrogen adsorption, zigzag single-walled carbon nanotube, HOMO-LUMO gap, deformation of carbon nanotube, prismatic modifications.
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