论文标题
氢气边氮化硼与锂的相互作用：氮化硼作为锂离子电池的保护层和旋转依赖性的光子发射装置
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
论文作者
论文摘要
当前的可充电电池技术在高压和温度下的性能失败。在本文中，我们对使用氮化硼作为锂离子电池装置的保护层进行了理论见解，并扩展了其用于自旋依赖性光子发射设备的应用。因此，通过第一个原理密度函数理论计算，已经研究了原始和含锂氢的氮化硼的电子特性。在这项研究中，我们讨论了稳定性，吸附能，键长，电子间隙，前沿分子轨道，状态的密度，电荷分布以及原始氢和氢气边缘二极管掺杂的掺杂的掺杂的硼龙氮化液。
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.
