论文标题
O-和O2-NBSE2复合物的电子性质的第一原理计算
First principles calculations of the electronic properties of O- and O2-NbSe2 complexes
论文作者
论文摘要
目的：我们研究了O2在单层niobium diselenide（NBSE2）上的相互作用，以使用量子浓缩咖啡6.7中的第一原理计算对复合物的电子性质进行理论预测。众所周知，考虑到NBSE2之类的原始纳米材料中的杂质非常重要，因为它可以改变其某些特性。 方法：在本文中，我们对对O-和O2-NBSE2复合物的电子密度和电子结构计算进行了一些拓扑分析。电荷密度差异（CDD）和BADER电荷分析表明，O和O2充当NBSE2的氧化剂和累积的电子电荷。 结果：复合物的电子特性计算表明，在O和O2吸附后，保留了NBSE2的金属行为。净电荷转移的计算表明，原子和分子氧在NBSE2耗尽电子电荷的同时积累了电子电荷。这些结果表明有可能调整NBSE2的电子特性。 结论：O和O2与单层NBSE2的相互作用导致电荷重新分布，同时保持NBSE2的金属性。在任何情况下，结果都与已建立的作品一致，这些作品表明了修改NBSE2的电子性质的可能性，这些nbSE2可以打开纳米技术和其他与纳米电子相关的设备中的一些潜在应用。
Purpose: We investigated the interaction of O and O2 on monolayer Niobium Diselenide (NbSe2) to provide theoretical predictions about the electronic properties of the complexes using First principles calculations in Quantum Espresso 6.7. As known, considering impurities in pristine nanomaterials like NbSe2 is very important as it can alter some of its properties. Method: In this paper, we performed some topological analyses on the electronic densities and electronic structures calculations to O- and O2-NbSe2 complexes. Charge Density Difference (CDD) and Bader charge analysis reveal that O and O2 acted as oxidizing agents and accumulated electronic charges from the NbSe2. Results: The electronic properties calculations of the complexes showed that the metallic behavior of NbSe2 is preserved after O and O2 adsorption. Calculations of the net charge transfer revealed that the atomic and molecular oxygen has accumulated electronic charges while the NbSe2 has depleted electronic charges. These results showed the possibility of tailoring the electronic properties of NbSe2. Conclusion: The interaction of O and O2 with the monolayer NbSe2 caused charge redistributions while maintaining the metallicity of the NbSe2. In all circumstances, the results are consistent with the established works which show the possibility of modifying the electronic properties of NbSe2 that could open some potential applications in nanotechnology and other nanoelectronics-related devices.
