【摘 要】
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Enhancing the dopability of semiconductors via strain engineering is critical to improving their functionalities,which is,however,largely hindered by the lack o
【机 构】
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Beijing Computational Science Research Center,Beijing 100193,China;Beijing Computational Science Res
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Enhancing the dopability of semiconductors via strain engineering is critical to improving their functionalities,which is,however,largely hindered by the lack of basic rules.In this study,for the first time,we develop a universal theory to understand the total energy changes of point defects(or dopants)with different charge states under strains,which can exhibit either parabolic or superlinear behaviors,determined by the size of defect-induced local volume change(AV).In general,AV increases(decreases)when an electron is added(removed)to(from)the defect site.Consequently,in terms of this universal theory,three basic rules can be obtained to further understand or predict the diverse strain-dependent doping behaviors,i.e.,defect formation energies,charge-state transition levels,and Fermi pinning levels,in semiconductors.These three basic rules could be generally applied to improve the doping performance or overcome the doping bottlenecks in various semiconductors.
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