Transparent conducting materials discovery using high-throughput computing

作     者：Guillaume Brunin Francesco Ricci Viet-Anh Ha Gian-Marco Rignanese Geoffroy Hautier 

作者机构：UCLouvainInstitut de la Matière Condensée et des Nanosciences(IMCN)Chemin desÉtoiles 8Louvain-la-Neuve 1348Belgium 

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

年 卷 期：2019年第5卷第1期

页      面：606-618页

核心收录：

学科分类：08[工学] 080204[工学-车辆工程] 0805[工学-材料科学与工程（可授工学、理学学位）] 0802[工学-机械工程] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 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：G.B.,G.-M.R.,and G.H.acknowledge the F.R.S.-FNRS for financial support G.H,G.-M.R.,and F.R.acknowledge the F.R.S.-FNRS project HTBaSE(Contract no.PDR-T.1071.15)for financial support.V.-A.H.was funded through a grant from the FRIA. 

主　　题：transparency conducting suitability 

摘      要：Transparent conducting materials(TCMs)are required in many applications from solar cells to transparent electronics.Developing high performance materials combining the antagonistic properties of transparency and conductivity has been challenging especially for p-type materials.Recently,high-throughput ab initio computational screening has emerged as a formidable tool for accelerating materials discovery.In this review,we discuss how this approach has been applied for identifying TCMs.We provide a brief overview of the different materials properties of importance for TCMs(e.g.,dopability,effective mass,and transparency)and present the ab initio techniques available to assess them.We focus on the accuracy of the methodologies as well as their suitability for high-throughput computing.Finally,we review the different high-throughput computational studies searching for new TCMs and discuss their differences in terms of methodologies and main findings.