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Machine learning for deep elastic strain engineering of semiconductor electronic band structure and effective mass

npj Computational Materials 2021年第1期7卷 694-703页

作者： Evgenii Tsymbalov Zhe Shi Ming Dao subra suresh Ju Li Alexander Shapeev Skolkovo Institute of Science and Technology MoscowRussia Department of Materials Science and Engineering and Department of Nuclear Science and Engineering Massachusetts Institute of TechnologyCambridgeMAUSA Nanyang Technological University SingaporeRepublic of Singapore

The controlled introduction of elastic strains is an appealing strategy for modulating the physical properties of semiconductor *** the recent discovery of large elastic deformation in nanoscale specimens as diverse as silicon and diamond,employing this strategy to improve device performance necessitates first-principles computations of the fundamental electronic band structure and target figures-of-merit,through the design of an optimal straining *** simulations,however,call for approaches that combine deep learning algorithms and physics of deformation with band structure calculations to custom-design electronic and optical *** by this challenge,we present here details of a machine learning framework involving convolutional neural networks to represent the topology and curvature of band structures in *** calculations enable us to identify ways in which the physical properties can be altered through“deep”elastic strain engineering up to a large fraction of the ideal *** capable of active learning and informed by the underlying physics were presented here for predicting the bandgap and the band *** training a surrogate model with ab initio computational data,our method can identify the most efficient strain energy pathway to realize physical property *** power of this method is further demonstrated with results from the prediction of strain states that influence the effective electron *** illustrate the applications of the method with specific results for diamonds,although the general deep learning technique presented here is potentially useful for optimizing the physical properties of a wide variety of semiconductor materials。

关键词： strain deformation electronic

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