Yang Xiaotong, Liu Guili, He Jianlin, Wei Ran, Ma Mengting, Xu Jingze, Zhao Bingcai, Ru Yunfan, Yang Zhonghua, Zhang Guoying
College of Architecture and Civil Engineering, Shenyang University of Technology, Shenliao Westroad Economic and Technological Development District, No.111, Shenyang, Liaoning, People's Republic of China.
School of Physics, Shenyang Normal University, Shenyang, People's Republic of China.
J Mol Model. 2024 Feb 20;30(3):75. doi: 10.1007/s00894-024-05857-9.
To lessen the impact of the dangerous metal Cr, this paper applies the first principles to investigate the adsorption behavior and photoelectric properties of GaS on Cr. The effects of doped GaS on Cr adsorption behavior are investigated with four GaS systems, which are pure, boron (B)-doped, nitrogen (N)-doped, and oxygen (O)-doped, in order to maximize the characteristics of GaS for use in novel sectors, to obtain understanding of the impact of doping on the electronic structure and optical properties of GaS adsorption of Cr, as well as to promote the development of the material. Four GaS adsorbed Cr systems, pure, B-doped, N-doped, and O-doped, are optimized, and the optimized results show that the stable adsorption position of Cr on both pure and doped GaS is the top position of Ga atoms, whereas doped elements B, N, and O can promote the adsorption of Cr on GaS, and the order of the strength of this promotion is B > N > O.
In this paper, molecular simulation calculations and analyses using the CASTEP module in the software Materials Studio are performed to simulate the structure optimization of GaS-adsorbed Cr materials doped with B, N, and O atoms by using the generalized gradient approximation (GGA) plane-wave pseudopotential approach [1] and the Perdew-Burke-Ernzerhof (PBE) generalized function [2]. From the convergence test, it is reasonable to set the K-point network to 4 × 4 × 1 and the truncation energy to 500 eV [3]. In this paper, a 3 × 3 × 1 supercell structure with 18 S atoms and 18 Ga atoms is selected. The convergence value of the iterative accuracy is 1.0e - 5 eV/atom, and all the atomic forces are less than 0.02 eV/Å. A vacuum layer of 16 Å is also set in the C direction to avoid interlayer interactions of GaS. First, we optimize the geometry of the model and then analyze the nature of the adsorption energy and electronic structure corresponding to the model.
为了减轻危险金属铬（Cr）的影响，本文运用第一性原理研究了硫化镓（GaS）对Cr的吸附行为和光电特性。通过四种GaS体系，即纯GaS、硼（B）掺杂、氮（N）掺杂和氧（O）掺杂的GaS体系，研究了掺杂GaS对Cr吸附行为的影响，以最大化GaS在新领域应用的特性，了解掺杂对GaS吸附Cr的电子结构和光学性质的影响，并推动该材料的发展。对纯GaS、B掺杂、N掺杂和O掺杂的四种GaS吸附Cr体系进行了优化，优化结果表明，Cr在纯GaS和掺杂GaS上的稳定吸附位置均为Ga原子的顶部位置，而掺杂元素B、N和O可促进Cr在GaS上的吸附，且这种促进作用的强度顺序为B＞N＞O。
本文使用Materials Studio软件中的CASTEP模块进行分子模拟计算和分析，采用广义梯度近似（GGA）平面波赝势方法[1]和Perdew-Burke-Ernzerhof（PBE）广义函数[2]，模拟掺杂B、N和O原子的GaS吸附Cr材料的结构优化。通过收敛性测试，将K点网格设置为4×4×1、截断能量设置为500 eV是合理的[3]。本文选择了具有18个S原子和18个Ga原子的3×3×1超晶胞结构。迭代精度的收敛值为1.0e−5 eV/原子，所有原子力均小于0.02 eV/Å。在C方向还设置了16 Å的真空层，以避免GaS的层间相互作用。首先，我们优化模型的几何结构，然后分析该模型对应的吸附能和电子结构的性质。
