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The influence of shear deformation on the electronic and optical properties of the Al-doped arsenene has been investigated using the first-nature principle based on density general function theory. Within this study, the 5.882% doping concentration in the Al-doped arsenene makes it reasonably stable and the doping of Al atoms causes the arsenene to exhibit quasi-metallic properties. The combined energy calculations show that the structural stability of the Al-doped arsenene is not significantly affected by shear deformation. With increased shear deformation, the band gap of intrinsic arsenene reduces, and the band gap of the Al-doped arsenene similarly does. Optical properties analysis indicates that shear deformation redshifts both the absorption and reflection peaks of the doped system. [ABSTRACT FROM AUTHOR]

In this paper, the adsorption behavior of intrinsic black phosphorus (BP) and BP doped with five atoms of O, Si, S, Cu and Zn on Pb 2 + in aqueous solution was investigated by using the first principle of nature. The formation energy was calculated to be the smallest for Si-doped BP at 2.608 eV, indicating the best structural stability. The adsorption energy was calculated and showed that the doped BP is more capable of adsorbing Pb 2 + than the intrinsic BP, with the S-doped BP having the strongest adsorption capacity of 0.151 eV. The density of states was calculated and showed that the bandgaps of the doped BP are all smaller than the 1.3 eV of the intrinsic BP, indicating that the doping can improve electrical conductivity of the adsorption system. The charge transfer was calculated and showed that S doping, O doping, Cu doping and Zn doping enhanced the ionic bonding between BP surface atoms and Pb 2 + , while Si doping weakened the ionic bonding. The charge transfer of S doping was the largest at 1.371 e, indicating that S-doped BP had the strongest ability to adsorb Pb 2 + . [ABSTRACT FROM AUTHOR]

In this paper, the structural, electrical and optical effects of WS2 doped with silicon atoms after torsional deformation are investigated using first-principles calculations. First-principles calculations for metal disulfide-WS2. The doping of Si atoms gives WS2 a tunable band gap, and the surface state is successfully transformed from a 2.0 eV band gap to a quasi-metal with a 0.254 eV band gap, and the change of the doped Si atoms causes a redshift in the absorption peak and a blueshift in the reflection peak. The band gap of WS2 can be effectively adjusted by torsional deformation on the basis of Si-doped atoms in the range 0.254–0.052 eV. Calculations of optical properties show that Si-doped WS2 with a torsion angle of 1 0 ∘ has the lowest light absorption peak and Si-doped WS2 with a torsion angle of 8 ∘ has the lowest light reflection peak. This paper opens up new possibilities for designing materials on demand. [ABSTRACT FROM AUTHOR]

In this paper, the structural, electrical and optical effects of WS2 doped with silicon atoms after torsional deformation are investigated using first-principles calculations. First-principles calculations for metal disulfide-WS2. The doping of Si atoms gives WS2 a tunable band gap, and the surface state is successfully transformed from a 2.0 eV band gap to a quasi-metal with a 0.254 eV band gap, and the change of the doped Si atoms causes a redshift in the absorption peak and a blueshift in the reflection peak. The band gap of WS2 can be effectively adjusted by torsional deformation on the basis of Si-doped atoms in the range 0.254–0.052 eV. Calculations of optical properties show that Si-doped WS2 with a torsion angle of 1 0 ∘ has the lowest light absorption peak and Si-doped WS2 with a torsion angle of 8 ∘ has the lowest light reflection peak. This paper opens up new possibilities for designing materials on demand. [ABSTRACT FROM AUTHOR]