How dopants limit the ultrahigh thermal conductivity of boron arsenide:a first principles study  

作　　者：Mauro Fava Nakib Haider Protik Chunhua Li Navaneetha Krishnan Ravichandran Jesús Carrete Ambroise van Roekeghem Georg K.H.Madsen Natalio Mingo David Broido 

机构地区：[1]UniversitéGrenoble Alpes,Saint-Martin-d’Hères,France [2]John A.Paulson School of Engineering and Applied Sciences,Harvard University,Cambridge,MA,USA [3]Department of Physics,Boston College,Chestnut Hill,MA,USA [4]Department of Mechanical Engineering,Indian Institute of Science,Bangalore,India [5]Institute of Materials Chemistry,TU Wien,Vienna,Austria [6]CEA,LITEN,Grenoble,France

出　　处：《npj Computational Materials》2021年第1期491-497,共7页计算材料学（英文）

基　　金：This work was supported in part by the Office of Naval Research under MURI grant no.N00014-16-1-2436;the Agence Nationale de la Recherche through project ANR-17-CE08-0044-01;G.K.H.M.acknowledges funding from the Austrian Science Funds(FWF)under project CODIS(Grant no.FWF-I-3576-N36);We thank Nebil Katcho for providing us with the first version of the code used to compute the phonon-defect scattering rates.D.B.thanks Dr.John Lyons of the Naval Research Laboratory for helpful discussions.

摘　　要：The promise enabled by boron arsenide’s(BAs)high thermal conductivity(κ)in power electronics cannot be assessed without taking into account the reduction incurred when doping the material.Using first principles calculations,we determine theκreduction induced by different group IV impurities in BAs as a function of concentration and charge state.We unveil a general trend,where neutral impurities scatter phonons more strongly than the charged ones.CB and GeAs impurities show by far the weakest phonon scattering and retain BAsκvalues of over~1000W⋅K^(−1)⋅m^(−1) even at high densities.Both Si and Ge achieve large hole concentrations while maintaining highκ.Furthermore,going beyond the doping compensation threshold associated to Fermi level pinning triggers observable changes in the thermal conductivity.This informs design considerations on the doping of BAs,and it also suggests a direct way to determine the onset of compensation doping in experimental samples.

关 键 词：principles BORON SCATTER 

分 类 号：O47[理学—半导体物理]