Kheirabadi Narjes, Shafiekhani Azizollah
Physics Department, Alzahra University, Vanak, Tehran 1993893973, Iran.
School of Physics, Institute for Research in Fundamental Sciences (IPM), PO Box:19395-5531, Tehran, Iran.
Nanotechnology. 2021 Apr 30;32(18):180001. doi: 10.1088/1361-6528/abe005.
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.
当前的可充电电池技术在高压和高温下性能会失效。在本文中，我们对使用氮化硼薄片作为锂离子电池装置的保护层带来了理论见解，并将其应用扩展到自旋相关的光子发射装置。因此，通过第一性原理密度泛函理论计算研究了原始的和锂掺杂的氢边缘氮化硼薄片的电子性质。在本研究中，我们讨论了原始的和锂氢边缘掺杂的氮化硼薄片的稳定性、吸附能、键长、电子能隙、前沿分子轨道、态密度、电荷分布和偶极矩。
