Optimal band structure for thermoelectrics with realistic scattering and bands

作     者：Junsoo Park Yi Xia Vidvuds Ozoliņš Anubhav Jain 

作者机构：Energy Technologies AreaLawrence Berkeley National LaboratoryBerkeleyCAUSA Department of Materials Science and EngineeringNorthwestern UniversityEvanstonILUSA Department of Applied PhysicsYale UniversityNew HavenCTUSA Energy Sciences InstituteYale UniversityWest HavenCTUSA 

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

年 卷 期：2021年第7卷第1期

页      面：388-396页

核心收录：

学科分类：081702[工学-化学工艺] 08[工学] 0817[工学-化学工程与技术] 0812[工学-计算机科学与技术（可授工学、理学学位）] 

基　　金：This work was led by funding from U.S.Department of Energy,Office of Basic Energy Sciences,Early Career Research Program,which supported J.P.and A.J.Lawrence Berkeley National Laboratory is funded by the Department of Energy under award DE-AC02-05CH11231 V.O.acknowledges financial support from the National Science Foundation Grant DMR-1611507.This work used resources of the National Energy Research Scientific Computing Center,a Depatment of Energy Office of Science User Facility supported by the Office of Science of the U.S.Department of Energy under Contract No.DE-AC02-05CH11231 J.P.thanks Younghak Kwon of UCLA Mathematics for helpful discussions 

主　　题：bands parabolic apply 

摘      要：Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the *** models have been limited to simplified bands and/or scattering *** this study,we apply more rigorous scattering treatments to more realistic model band structures—upward-parabolic bands that inflect to an inverted-parabolic behavior—including cases of multiple *** contrast to common descriptors(e.g.,quality factor and complexity factor),the degree to which multiple pockets improve thermoelectric performance is bounded by interband scattering and the relative shapes of the *** establish that extremely anisotropic“flat-and-dispersivebands,although best-performing in theory,may not represent a promising design strategy in ***,we determine optimum bandwidth,dependent on temperature and lattice thermal conductivity,from perfect transport cutoffs that can in theory significantly boost zT beyond the values attainable through intrinsic band structures *** analysis should be widely useful as the thermoelectric research community eyes zT3.