通过变形优化设计二维晶体的电子性质
Designing electronic properties of two-dimensional crystals through optimization of deformations
摘要：
目前处于材料科学研究前沿的大多数二维电子系统的一个诱人特征是能够容易地在系统中引入平面变形和弯曲的组合。由于电子性质最终由原子轨道重叠的细节决定，这种机械操作转化为修改的电子性质。在这里，我们提出了一个通用的优化框架，通过操纵局部应变的状态来定制二维电子系统的物理特性，允许从设计到实验实现的一步路线。根据石墨烯纳米结构中的当前实验选择其相关性的一个明确的例子是优化实验参数，该实验参数在石墨烯中产生预定的伪磁场空间分布。但是该方法足够通用以适应众多可能的实验参数和条件，由此可以将变形赋予石墨烯晶格，并且通过设计符合石墨烯的弹性平衡和弹性相容性约束。因此，它有效地回答了确定导致石墨烯变形的一组外部或控制参数的最佳值的逆问题，所述石墨烯变形的相关联的伪磁场分布最佳地匹配规定的目标。以快速的方式解决这一逆问题的能力是实际实现二维系统的概念的关键一步，该概念具有应变工程化订购的电子特性。这种计算策略的通用性质意味着它可以很容易地应用于直接取决于局部应变场的其他相关物理量的优化，不仅在石墨烯中，而且在其他二维电子膜中。
英文摘要：
One of the enticing features common to most of the two-dimensional electronic systems that are currently at the forefront of materials science research is the ability to easily introduce a combination of planar deformations and bending in the system. Since the electronic properties are ultimately determined by the details of atomic orbital overlap, such mechanical manipulations translate into modified electronic properties. Here, we present a general-purpose optimization framework for tailoring physical properties of two-dimensional electronic systems by manipulating the state of local strain, allowing a one-step route from their design to experimental implementation. A definite example, chosen for its relevance in light of current experiments in graphene nanostructures, is the optimization of the experimental parameters that generate a prescribed spatial profile of pseudomagnetic fields in graphene. But the method is general enough to accommodate a multitude of possible experimental parameters and conditions whereby deformations can be imparted to the graphene lattice, and complies, by design, with graphene's elastic equilibrium and elastic compatibility constraints. As a result, it efficiently answers the inverse problem of determining the optimal values of a set of external or control parameters that result in a graphene deformation whose associated pseudomagnetic field profile best matches a prescribed target. The ability to address this inverse problem in an expedited way is one key step for practical implementations of the concept of two-dimensional systems with electronic properties strain-engineered to order. The general-purpose nature of this calculation strategy means that it can be easily applied to the optimization of other relevant physical quantities which directly depend on the local strain field, not just in graphene but in other two-dimensional electronic membranes.
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