Lu Yaoping, Li Titao, Li Kangjie, Hao Derek, Chen Zuxin, Zhang Haizhong
Jinjiang Joint Institute of Microelectronics, College of Physics and Information Engineering, Fuzhou University Fuzhou 350108 China
School of Semiconductor Science and Technology, South China Normal University Foshan 528225 China
RSC Adv. 2024 Jan 2;14(2):1186-1194. doi: 10.1039/d3ra06267h.
This research employs first-principles calculations to address the challenges presented by processing complexity and low damage tolerance in transition metal borides. The study focuses on designing and investigating MAB phase compounds of MAlB (M = Cr, Mo, W). We conduct a comprehensive assessment of the stability, phononic, electronic, elastic, and optical properties of CrAlB, MoAlB, and WAlB. The calculated results reveal formation enthalpies of -0.516, -0.490, and -0.336 eV per atom for CrAlB, MoAlB, and WAlB, respectively. Notably, WAlB emerges as a promising precursor material for MABene synthesis, demonstrating exceptional thermal shock resistance. The dielectric constants (0) were determined as 126.466, 80.277, and 136.267 for CrAlB, MoAlB, and WAlB, respectively. Significantly, WAlB exhibits remarkably high reflectivity (>80%) within the wavelength range of 19.84-23.6 nm, making it an ideal candidate for extreme ultraviolet (EUV) reflective coatings. The insights gleaned from this study provide a strong research framework and theoretical guidance for advancing the synthesis of innovative MAB-phase compounds.
本研究采用第一性原理计算来应对过渡金属硼化物加工复杂性和低损伤容限所带来的挑战。该研究聚焦于设计和研究MAlB（M = Cr、Mo、W）的MAB相化合物。我们对CrAlB、MoAlB和WAlB的稳定性、声子、电子、弹性和光学性质进行了全面评估。计算结果表明，CrAlB、MoAlB和WAlB的每原子形成焓分别为-0.516、-0.490和-0.336 eV。值得注意的是，WAlB是一种有前景的用于合成MABene的前驱体材料，具有出色的抗热震性。CrAlB、MoAlB和WAlB的介电常数(0)分别确定为126.466、80.277和136.267。重要的是，WAlB在19.84 - 23.6 nm波长范围内表现出极高的反射率(>80%)，使其成为极紫外(EUV)反射涂层的理想候选材料。本研究所得出的见解为推进创新MAB相化合物的合成提供了强大的研究框架和理论指导。
