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