Khan M Junaid Iqbal, Liu Juan, Latif Abid, Majeed Iqra, Ullah Hamid, Asghar Mazia, Ahmad Javed
Laboratory of Theoretical and Experimental Physics, Department of Physics, Bahauddin Zakariya University, 60800, Multan, Pakistan.
School of Optics and Photonics, Beijing Institute of Technology (BIT), 10081, Beijing, People's Republic of China.
J Mol Model. 2022 Sep 12;28(10):310. doi: 10.1007/s00894-022-05312-7.
We employ first-principle calculations to investigate structural, electronic, magnetic, and optical properties of cobalt and Co-X (X = Fe, Mn) co-doped MoS. Result demonstrates that pure MoS is nonmagnetic, while Co and Co-Fe/Mn co-doping brings magnetism into MoS with magnetic moment values of 0 [Formula: see text], 2.022 [Formula: see text], 3.906 [Formula: see text], and 3.643 [Formula: see text] respectively. d states of dopants and p-d hybridization bring significant improvements in electronic properties of MoS. Novelty of current work lies not only in origin of magnetism in the proposed materials but also in absorption spectra which show blueshift. We notice reduction in optical band gap with Co and Co-Fe/Mn co-doping. Enhanced absorption and conductivity with decrease in reflectivity illustrate potential uses of these materials for revolutionizing future of optoelectronics, spintronics, magneto-optics, and photonics devices. Moreover, crossroads of MoS and allied materials may further explore new avenues in sensing, artificial intelligence, and miniaturization of existing technology.
我们采用第一性原理计算来研究钴以及钴与X（X =铁、锰）共掺杂的二硫化钼（MoS）的结构、电子、磁性和光学性质。结果表明，纯的二硫化钼是非磁性的，而钴以及钴与铁/锰的共掺杂使二硫化钼具有磁性，其磁矩值分别为0 [公式：见原文]、2.022 [公式：见原文]、3.906 [公式：见原文]和3.643 [公式：见原文]。掺杂剂的d态和p-d杂化显著改善了二硫化钼的电子性质。当前工作的新颖之处不仅在于所提出材料中磁性的起源，还在于显示出蓝移的吸收光谱。我们注意到钴以及钴与铁/锰的共掺杂会使光学带隙减小。吸收增强、电导率增加以及反射率降低表明这些材料在革新未来光电子学、自旋电子学、磁光学和光子学器件方面具有潜在用途。此外，二硫化钼及相关材料的交叉领域可能会在传感、人工智能以及现有技术的小型化方面进一步探索新途径。
