Electronic and magnetic properties of GeP monolayer modulated by Ge vacancies and doping with Mn and Fe transition metals.

In this work, Ge vacancies and doping with transition metals (Mn and Fe) are proposed to modulate the electronic and magnetic properties of GeP monolayers. A pristine GeP monolayer is a non-magnetic two-dimensional (2D) material, exhibiting indirect gap semiconductor behavior with an energy gap of 1.34(2.

CO- and HS-adsorbed one-dimensional AlSi structures for gas sensing applications.

The potential applications of low-dimensional materials continue to inspire significant interest among researchers worldwide. This study investigates the properties of one-dimensional AlSi monolayers, specifically AlSi nanoribbons, and their adsorption behaviour with CO and HS molecules. The electronic, magnetic and optical properties of these systems are calculated using density functional theory and the Vienna Ab initio Simulation Package.

Electromagnetic and optical properties of Na, Mg, and Al-adsorbed stanene nanoribbons: potential applications.

Density functional theory (DFT) combined with the Viennasimulation package (VASP) was used to investigate the electronic, magnetic, and optical properties of one-dimensional stanene nanoribbons (SnNRs) and Na, Mg, and Al-adsorbed SnNRs. The SnNRs, with a width of 10 Sn atoms and hydrogen-passivated edges, retained their hexagonal honeycomb structure after structural optimization. Both pristine and adsorbed SnNRs exhibit narrow band gap semiconducting behavior, with pristine SnNRs being non-magnetic and adsorbed SnNRs showing non-zero magnetic moments.

Investigation of Be, Mg, Ti-adsorbed boron-germanene nanoribbons for nano applications.

One-dimensional systems are nanostructures of significant interest in research due to their numerous potential applications. This study focuses on the investigation of one-dimensional boron-germanene nanoribbons (BGeNRs) and BGeNRs doped with Be, Mg, and Ti. Density functional theory combined with the Vienna Ab initio Simulation Package forms the foundation of this research.