An extended computational approach for point-defect equilibria in semiconductor materials

作     者：Takafumi Ogawa Ayako Taguchi Akihide Kuwabara 

作者机构：Nanostructures Research LaboratoryJapan Fine Ceramics Center2-4-1 MutsunoAtsuta-kuNagoya456-8587Japan 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2022年第8卷第1期

页      面：746-756页

核心收录：

学科分类：080903[工学-微电子学与固体电子学] 0809[工学-电子科学与技术（可授工学、理学学位）] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 0701[理学-数学] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：T.O.acknowledges partial support by a Grant-in-Aid for Scientific Research(C)(Grant Number 21K04648) Grant-in-Aid for Scientific Research on Innovative Areas(Grant Number 19H05792)from the Japan Society for the Promotion of Science(JSPS) 

主　　题：defect equilibria point 

摘      要：Concentrations of intrinsic and extrinsic point defects in crystalline materials with a bandgap are typically calculated in a constant-μapproach from defect formation energies based on density functional *** this work,calculations of thermal and charge equilibria among point defects are extended to a constant-N *** two approaches for point-defect equilibria are comparatively demonstrated in the application to Mg_(2)Si doped with Li,Na,and Ag,which is a lightweight and environmentally friendly thermoelectric candidate *** results reveal the systematic behavior of defect and carrier *** dopant atoms form interstitial defects at similar concentrations to substitutional defects at the Mg sites,resulting in significantly reduced free-carrier concentrations compared to the expected *** developed procedures could be utilized to find an optimal avenue for achieving higher carrier concentrations,e.g.,with regard to annealing temperature and the concentration of dopant atoms,in various semiconductors and insulators.