Tailoring the electronic and optical properties of SnSe2/InS van der Waals heterostructures by the biaxial strains
PHYSICS LETTERS A
Authors: Abdulraheem, Zainab; Jappor, Hamad Rahman
Abstract
The electronic and optical properties of SnSe2/InS van der Waals heterostructures have been examined under the impact of biaxial strain. In the pristine state, our findings demonstrate that the heterostructure is an indirect bandgap semiconductor of 0.726/1.74 eV using PBE/HSE06 methods. The bandgap has been shown to differ considerably with the effect of biaxial strain, approaching approximately 0.620 eV with a strain of -6%. Interestingly, the calculated bandgaps are distributed in the visible light region and extended through a wide variety of regions that may have broad nanodevices applications. Most notably, under the compression strain effect, a remarkable ameliorating in optical properties can be observed. In specific, the absorption at -6% reaches 18 x 10 4 cm(-1) and the dielectric real part peaks shifted to the visible light region. The strain effect on the SnSe2/InS heterostructure makes this heterostructure a greater potential to be used in nanoelectronics applications (C) 2020 Elsevier B.V. All rights reserved.
Pt-doped armchair graphene nanoribbon as a promising gas sensor for CO and CO2: DFT study
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
Authors: Salih, Ehab; Ayesh, Ahmad, I
Abstract
In this work, four armchair graphene nanoribbon (AGNR) based sensor materials were built using Atomistic ToolKit Virtual NanoLab (ATK-VNL) and utilized to detect carbon monoxide (CO) and carbon dioxide (CO2) gases. First, the effect of passivating AGNR on the sensing performance toward CO and CO2 gases has been investigated, where AGNR was passivated with hydrogen (H-AGNR) and nitrogen (N-AGNR). The obtained results reflected no significant changes in the adsorption parameters of CO and CO2 molecules on H-AGNR and N-AGNR. Particularly, the adsorption energies between H-AGNR and N-AGNR systems and CO were found to be 0.446 and 0.436 eV, while for the case of CO2, the adsorption energies were found to be 0.426 and 0.432 eV, respectively. To enhance the sensing performance, both H-AGNR and N-AGNR systems were doped with platinum (Pt) forming another two systems: Pt-H-AGNR, and Pt-N-AGNR. After doping, the results revealed a significant increase in the adsorption energy to almost 9 times than the non-doped systems for the cases of CO on Pt-N-AGNR as well as CO2 on both Pt-H-AGNR and Pt-N-AGNR. Moreover, an increase of almost 13 times was observed in the adsorption energy for the case of CO on Pt-H-AGNR. Besides to the adsorption energy (E-ads), the adsorption distance ((D), charge transfer (Delta Q), the density of states (DOS), as well as the band structure have been examined to confirm the adsorption of CO and CO2 on the four systems.