The Excited State Calculation of Two-Dimensional MoSi₂N₄ layered Material Doped with P Respectively for Visible Light Absorption by Gaussian

Abstract

The two-dimensional MoSi2N4 monolayer as a representative material in the MA2Z4 system has excellent light absorption properties. This article uses first-principles calculations to explore the effect of Z-site atoms on material properties. The study found that the lattice structure of MoSi2N4 monolayer did not change significantly after doping with P atoms at the Z site. After doping with 25% of P atoms, the light absorption performance is slightly reduced, and the absorption peak moves in the direction of ultraviolet light. When we replaced all the N atoms in the material with P atoms, the number of excited states of the material in the visible light region is greatly increased. Moreover, compared with the MoSi2N4 single layer, the light absorption performance of the MoSi2P4 single layer is greatly enhanced, and the peak light absorption intensity is 2.74 times higher than that before doping.

Carrier doping modulates the magnetoelectronic and magnetic anisotropic properties of two-dimensional MSi2N4 (M = Cr, Mn, Fe, and Co) monolayers

“…The interatomic distances between element M and nitrogen atoms have been calculated to be 2.049, 2.052, 2.052, and 2.048 Å, respectively. 50 These distances exhibit minor variation due to similarity in the atomic radii of the M elements. Further details pertaining to MSi 2 N 4 can be seen in Table 1.…”

Calculation of excited states of monolayer TPPA-COF based on first principles

“…29 MoSi 2 N 4 and WSi 2 N 4 monolayers presented suitable band edge positions, high electron and hole mobility, and strong visible light absorption, which have broad application prospects in optoelectronics and photocatalytic water decomposition. [30][31][32][33][34] As a typical twodimensional Ruddlesden-Popper metal halide, (PA) 2 (MA) 2 Pb 3 I 10 has the optoelectronic and carrier transport properties as a photovoltaic absorber. 35 According to the above information, covalent organic frameworks (COFs) have excellent light absorption properties and are very promising light absorbing materials.…”