Data underlying the publication: Isotropic atomic layer etching of GaN using SF6 plasma and Al(CH3)3

Dataset to accompany the publication of a manuscript on isotropic plasma ALE of GaN using SF6 plasma and TMA. The initial study focused on DFT simulations using Schrödinger Suites software. Quantum ESPRESSO and Jaguar packages were used to calculate the gibbs free energy change for the ALE reactions to screen the proposed chemistry based on Natarajan-Elliott analysis. Experimental studies were then performed to confirm the predictions from the simulations, with good agreement between the two. Saturation curves, synergy and temperature window were used to characterise the process, with surface roughness and chemical composition used to demonstrate the low damage nature of this etching process.本数据集配套一篇关于使用六氟化硫（SF₆）等离子体与三甲基铝（TMA）对氮化镓（GaN，Gallium Nitride）开展各向同性等离子体原子层蚀刻（ALE，Atomic Layer Etching）的研究手稿发表。该研究的前期工作首先采用薛定谔套件（Schrödinger Suites）软件开展密度泛函理论（DFT，Density Functional Theory）模拟；研究团队使用Quantum ESPRESSO与Jaguar软件包，基于纳塔拉扬-埃利奥特（Natarajan-Elliott）分析方法，通过计算原子层蚀刻反应的吉布斯自由能变化量，对候选反应化学体系进行筛选。随后开展实验研究以验证模拟预测结果，二者展现出良好的一致性。本研究通过饱和曲线、协同效应与工艺温度窗口对该蚀刻工艺进行表征，并借助表面粗糙度与化学成分分析，证实了本蚀刻工艺的低损伤特性。