MA$_2$Z$_4$家族异质结构：前景与展望
MA$_2$Z$_4$ Family Heteorstructures: Promises and Prospects
AI总结：
本文综述了基于第一性原理DFT的MA2Z4基异质结构的计算设计进展，系统分类并总结了其在电子学、光电子学和能量转换等器件应用中的物理性质与性能前景。
摘要：
最近对环境稳定的MoSi2N4单层的实验合成引起了极大的研究兴趣。MoSi2N4的插层形态——由过渡金属氮化物（Mo-N）内部亚单层夹在两个氮化硅（Si-N）外部亚单层之间组成——推动了计算发现一系列无三维体材料对应物的合成MA2Z4单层大家族（其中M = 过渡金属或碱土金属；A = Si, Ge；Z = N, P, As）。MA2Z4单层展现出有趣的电子、磁性、光学、自旋电子学、谷电子学和拓扑性质，使其成为下一代器件技术的极具吸引力的材料平台。此外，异质结构工程极大地扩展了MA2Z4的机遇。在本综述中，我们总结了基于第一性原理密度泛函理论（DFT）模拟的MA2Z4基异质结构计算设计的最新快速进展——这是一种广泛用于理解特定目标功能的物理、化学和一般设计规则的核心工具。我们根据接触类型系统地对MA2Z4基异质结构进行分类，并回顾了它们的物理性质，重点关注其在电子学、光电子学和能量转换应用中的性能。我们回顾了MA2Z4基异质结构在器件应用中的性能和前景，包括电接触、晶体管、自旋电子器件、光电探测器、太阳能电池和光催化水分解。本综述揭示了MA2Z4基异质结构巨大的器件应用潜力，并为未来MA2Z4基功能异质结构和器件的实验与理论发展铺平了道路。
英文摘要：
Recent experimental synthesis of ambient-stable MoSi2N4 monolayer have garnered enormous research interests. The intercalation morphology of MoSi2N4 - composed of a transition metal nitride (Mo-N) inner sub-monolayer sandwiched by two silicon nitride (Si-N) outer sub-monolayers - have motivated the computational discovery of an expansive family of synthetic MA2Z4 monolayers with no bulk (3D) material counterpart (where M = transition metals or alkaline earth metals; A = Si, Ge; and N = N, P, As). MA2Z4 monolayers exhibit interesting electronic, magnetic, optical, spintronic, valleytronic and topological properties, making them a compelling material platform for next-generation device technologies. Furthermore, heterostructure engineering enormously expands the opportunities of MA2Z4. In this review, we summarize the recent rapid progress in the computational design of MA2Z4-based heterostructures based on first-principle density functional theory (DFT) simulations - a central \emph{work horse} widely used to understand the physics, chemistry and general design rules for specific targeted functions. We systematically classify the MA2Z4-based heterostructures based on their contact types, and review their physical properties, with a focus on their performances in electronics, optoelectronics and energy conversion applications. We review the performance and promises of MA2Z4-based heterostructures for device applications that include electrical contacts, transistors, spintronic devices, photodetectors, solar cells, and photocatalytic water splitting. This review unveils the vast device application potential of MA2Z4-based heterostructures, and paves a roadmap for the future experimental and theoretical development of MA2Z4-based functional heterostructures and devices.
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。
