Density Functional Theory Study of Electronic Structure and Optical Properties of Ln3+-Doped γ-Bi2MoO6 (Ln=Gd, Ho, Yb)

Abstract

Based on density functional theory (DFT), theoretical models of three kinds of lanthanide rare earth metal ion-doped γ-Bi2MoO6 were constructed (Ln-BMO (Ln=Gd, Ho, Yb)). The geometric structure, electronic structure, and optical properties of the model were calculated, and the influence of doped Ln3+ ions on the structures and properties of the system was analyzed. The results revealed that the substitution of smaller ionic radius Ln3+ ions for Bi3+ ions caused a contraction of the lattice parameters. At the same time, the contribution of the [Ln]4d near valence band and conduction band reduced the bandwidth of γ-Bi2MoO6, forming the Ln-O ionic bond with different strengths to obtain higher charge conductivity and charge-separation ability. Secondly, Ln3+ ions have a strongly ionic charge, which leads to the appearance of optical absorption bands in the infrared region and part of the visible region. This reduces the reflection in the visible region, improves the utilization rate, delays the loss of electron energy, and promotes phase matching in the visible region. And the Gd3+-doped system has better photocatalytic activity than the other Ln3+-doped system. This research provides theoretical insights into doped lanthanide rare earth ions and also provides strategies for the modification of γ-Bi2MoO6 nanomaterials.

Unusual aliovalent Cd doped γ‐Bi2MoO6 nanomaterial for efficient photocatalytic degradation of sulfamethoxazole and rhodamine B under visible light irradiation

“…The perovskite structure of γ‐Bi 2 MoO 6 gradually appears with increasing pH; when the pH is too high, the formation of γ‐(BiO) 2 MoO 4 will affect the photocatalytic activity. [ 29 ]…”

“…The perovskite structure of γ-Bi 2 MoO 6 gradually appears with increasing pH; when the pH is too high, the formation of γ-(BiO) 2 MoO 4 will affect the photocatalytic activity. [29] To verify the stability of the present catalyst, the recycling degradation experiments for 8% Cd-BMO were studied (Figure 4d and Supporting Information: Figure S8). The investigation for 8% Cd-BMO was repeated four times under the same reaction conditions, and the degradation efficiencies were determined to be 97.8%, 96.5%, 95.1%, and 93.8%, respectively, showing the excellent durability of 8% Cd-BMO with the superior photocatalytic degradation performance of SMZ.…”

“…Bi 2 MoO 6 shows excellent photocatalytic performance due to its unique Aurivillius layered compound structure, orthogonal crystal shape, good thermal stability, lack of permeability, and other physical and chemical properties. [ 29 ] Its general chemical formula is Bi 2 O 3 ·nMoO 3 . For n = 3, 2, and 1, one obtains α‐Bi 2 Mo 3 O 12 , β‐Bi 2 Mo 2 O 9 , and γ‐Bi 2 MoO 6 (BMO).…”

First-Principles Study of Electronic Structure and Optical Properties of Ni-Doped Bi4O5Br2

“…Researchers have employed diverse strategies to address these challenges, including constructing heterojunctions, loading materials to inhibit electron-hole recombination, and doping to modify the energy band structure [18][19][20][21][22]. Among these approaches, doping stands out as the simplest and most effective method [23][24][25].…”