氢边氮化硼薄片与锂的相互作用：作为锂离子电池和自旋相关光子发射器件的保护层的氮化硼
Interaction of hydrogen-edged boron nitride flakes with lithium: boron nitride as a protecting layer for a lithium-ion battery and a spin-dependent photon emission device
摘要：
目前的可再充电电池技术在高压和高温下的性能失败。在这篇文章中，我们带来了使用氮化硼薄片作为锂离子电池器件保护层的理论见解，并将其应用扩展到自旋相关的光子发射器件。因此，通过第一性原理密度泛函理论计算研究了原始和锂掺杂的氢边氮化硼薄片的电子性质。在这项研究中，我们讨论了稳定性，吸附能，键长，电子间隙，前线分子轨道，态密度，电荷分布，和偶极矩的原始和锂氢边缘掺杂氮化硼薄片。
英文摘要：
The current rechargeable battery technologies have a failure in their performance at high pressure and temperature. In this article, we have brought theoretical insights on using boron nitride flakes as a protecting layer for a lithium-ion battery device and extended its application for a spin-dependent photon emission device. Hence, the electronic properties of pristine and lithium-doped hydrogen-edged boron nitride flakes have been studied by the first principle density functional theory calculations. In this study, we have discussed the stability, adsorption energies, bond lengths, electronic gaps, frontier molecular orbitals, the density of states, charge distributions, and dipole moments of pristine and lithium hydrogen-edged doped boron nitride flakes.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
