Chin. Phys. Lett.  2021, Vol. 38 Issue (8): 087103    DOI: 10.1088/0256-307X/38/8/087103
 CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
Universal Theory and Basic Rules of Strain-Dependent Doping Behaviors in Semiconductors
Xiaolan Yan1, Pei Li1, Su-Huai Wei1,2*, and Bing Huang1,2*
1Beijing Computational Science Research Center, Beijing 100193, China
2Department of Physics, Beijing Normal University, Beijing 100875, China
Xiaolan Yan, Pei Li, Su-Huai Wei et al  2021 Chin. Phys. Lett. 38 087103
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Abstract 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 ($\Delta V$). In general, $\Delta V$ 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.
Received: 10 June 2021      Express Letter Published: 23 July 2021
 PACS: 71.55.-i (Impurity and defect levels) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 68.55.Ln (Defects and impurities: doping, implantation, distribution, concentration, etc.) 61.72.Bb (Theories and models of crystal defects)
Fund: Supported by the National Natural Science Foundation of China (Grant Nos. 11634003, 11991060, and 12088101), and NSAF (Grant No. U1930402).
 TRENDMD: URL: http://cpl.iphy.ac.cn/10.1088/0256-307X/38/8/087103       OR      http://cpl.iphy.ac.cn/Y2021/V38/I8/087103