CO and H2S-adsorbed 1D AlSi structures for gas sensing applications

Employing density functional theory (DFT) in conjunction with the Vienna Ab initio Simulation Package (VASP), this study systematically investigates the electromagnetic and optical characteristics of pristine one-dimensional (1D) AlSi structures (AlSi nanoribbons or AlSiNRs), as well as those of AlSiNRs adsorbing CO and H2S gases. The AlSiNRs under scrutiny exhibit a width of five atoms. Notably, the investigated structures exhibit metallic and magnetic attributes, with the introduction of CO and H2S altering the magnetism of the system. Analysis of the partial density of states reveals multi-orbital hybridizations, resulting in the formation of σ and π bonds that contribute to stabilizing the hexagonal structure of the system. Optical properties are delineated through the depiction of the real and imaginary components of the dielectric function, alongside the adsorption coefficient and electron-hole density. Remarkably, the research indicates that the structures manifest optical transp..., Using density functional theory and VASP software to study the electrical, magnetic and optical properties of material structures., , The data in the INCAR file are input commands to VASP, which will control the structural optimization processes as well as calculate the electromagnetic properties of the system. After structural optimization, the commands in INCAR will be changed to calculate the energy band structure, density of states, and charge density difference. The process of calculating the density of partial states adds the command LORBIT=12 The process of calculating the charge density difference sets IBRION = -1 so that the structure remains unchanged.

KPOINTS is the dividing point grid for calculations on VASP. The initial KPOINTS is taken as 1x1x11, after optimization it will be increased to 1x1x100 to calculate the energy band structure and density of states of the system.