论文标题
第一原理研究2D材料的观点
Perspective on first-principles studies of 2D materials
论文作者
论文摘要
石墨烯从石墨中的成功去角质引起了预测可以通过实验实现的新的二维（2D）材料的关注。结果，对新型2D材料的第一原理研究成为常规，每年发表成千上万的论文。使这些研究有趣的是，它们预测了尚未实现的新材料，应该是拓扑绝缘子，下一代电池材料，新型太阳能电池材料等的灵丹妙药。毫无疑问，某些提议的材料可以提供特定的解决方案，并且可以通过实验确认其性能/性能，同时可以通过许多错误的预测来确认计算错误的材料，以研究计算错误材料或Legor-lort ander and feego-lord ander and of lege-lort ander ander-lego-lorts进行了研究。为了减少理论和实验著作之间的差距，我们对计算和乐高领域因素进行系统的综述，应在未来的理论工作中最小化。
The successful exfoliation of graphene from graphite has brought significant attention to predicting new two-dimensional (2D) materials that can be realized experimentally. As a consequence, first-principles studies of novel 2D materials become a routine, with thousands of papers published every year. What makes these studies interesting is that they predict new materials which have not been realized yet but should be a panacea for topological insulators, next-generation battery materials, novel solar cell materials, etc. There is no doubt that some of the proposed materials can provide a specific solution and their properties/performance can be confirmed experimentally, at the same time there are many false predictions because of the computational errors or the Lego-land approach to study 2D materials. To reduce the gap between theoretical and experimental works, we perform a systematic review of computational and Lego-land factors that should be minimized in future theoretical works.
