论文标题
预测Janus-Mosse/Aln异质结构的能量稳定：DFT研究
Predicting the Energetic Stabilization of Janus-MoSSe/AlN Heterostructures: A DFT Study
论文作者
论文摘要
通过使用密度函数理论计算，系统地研究了Janus-Mosse和氮化铝（ALN）纸之间的包装机制。结果表明，根据界面中涉及的化学物质，稳定（堆积）能量从-35.5到-17.5 MEV不等。使用改善的Lennard-Jones（ILJ）电位获得填料能。当MOS面与ALN板相互作用时，SEMOS/ALN异质结构由于硫的较高反应性而呈现出最低的填料能。重要的是，计算出的带隙值在1.61-1.87 eV的间隔内，这对于光伏应用可能很有趣。
The packing mechanisms between Janus-MoSSe and Aluminum-Nitride (AlN) sheets were systematically investigated by using Density Function Theory calculations. Results show that the stabilization (packing) energies vary from -35.5 up to -17.5 meV depending on the chemical species involved in the interface. The packing energies were obtained using the improved Lennard-Jones (ILJ) potential. The SeMoS/AlN heterostructures, when the MoS face is interacting with the AlN sheet, presented the lowest packing energies due to the sulfur's higher degree of reactivity. Importantly, the calculated bandgap values ranged within the interval 1.61-1.87 eV, which can be interesting for photovoltaic applications.
