单层和多层过渡金属二硫属化物中带尾的形成：详细评估与快速参考指南
Band tail formation in mono and multilayered transition metal dichalcogenides: A detailed assessment and a quick-reference guide
AI总结：
本文基于密度泛函理论和非平衡格林函数，研究了单层及多层TMD在不同介电衬底上的带尾形成机制，发现其受层厚、温度、掺杂及衬底严重影响，并提出了Urbach参数的快速参考公式。
摘要：
过渡金属二硫属化物（TMDs）是各种超缩放电子学、量子计算和光电子应用的有力候选者。电子态密度在带隙中的指数衰减，即带尾，对TMD应用的性能有强烈影响。本文利用基于密度泛函理论的非平衡格林函数，预测了放置在各种介电衬底上的多种TMD单层和多层系统的带尾。在自洽玻恩近似中，包含了电子在极性光学声子、带电杂质上的非局域散射，以及介电材料中声子的远程散射。研究发现，带尾严重依赖于层厚、温度、掺杂浓度，特别是所选的介电衬底。本文详细研究了潜在的物理机制，并给出了一个解析插值公式，为 $MoS_2$、$WS_2$ 和 $WSe_2$ 的 Urbach 参数提供快速参考。
英文摘要：
Transition metal dichalcogenides (TMDs) are promising candidates for a wide variety of ultrascaled electronic, quantum computation, and optoelectronic applications. The exponential decay of electronic density of states into the bandgap, i.e. the band tail has a strong impact on the performance of TMD applications. In this work, the band tails of various TMD monolayer and multilayer systems when placed on various dielectric substrates is predicted with density functional theory based nonequilibrium Green's functions. Nonlocal scattering of electrons on polar optical phonons, charged impurities and remote scattering on phonons in the dielectric materials is included in the self-consistent Born approximation. The band tails are found to critically depend on the layer thickness, temperature, doping concentration and particularly on the chosen dielectric substrate. The underlying physical mechanisms are studied in high detail and an analytical interpolation formula is given to provide a quick-reference for Urbach parameters in $MoS_2$, $WS_2$ and $WSe_2$.
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。
