Defect-mediated Rashba engineering for optimizing electrical transport in thermoelectric BiTeI

Li, Xin1; Sheng, Ye1; Wu, Lihua2; Hu, Shunbo1; Yang, Jiong1; Singh, David J.3,4; Yang, Jihui2; Zhang, Wenqing5,6,7,8

2020-07-28

10.1038/s41524-020-00378-4

npj Computational Materials   影响因子和分区

2057-3960

2057-3960

The Rashba effect plays a vital role in electronic structures and related functional properties. The strength of the Rashba effect can be measured by the Rashba parameter alpha(R); it is desirable to manipulate alpha(R)to control the functional properties. The current work illustrates how alpha(R)can be systematically tuned by doping, taking BiTeI as an example. A five-point-spin-texture method is proposed to efficiently screen doped BiTeI systems with the Rashba effect. Our results show that alpha(R)in doped BiTeI can be manipulated within the range of 0-4.05 eV angstrom by doping different elements. The dopants change alpha(R)by affecting both the spin-orbit coupling strength and band gap. Some dopants with low atomic masses give rise to unexpected and sizable alpha(R), mainly due to the local strains. The calculated electrical transport properties reveal an optimal alpha(R)range of 2.75-3.55 eV angstrom for maximizing the thermoelectric power factors.alpha(R)thus serves as an effective indicator for high-throughput screening of proper dopants and subsequently reveals a few promising Rashba thermoelectrics. This work demonstrates the feasibility of defect-mediated Rashba engineering for optimizing the thermoelectric properties, as well as for manipulating other spin-related functional properties.

SCI ; EI

英语

通讯

National Key Research and Development Program of China[2017YFB0701600][2018YFB0703600] ; Natural Science Foundation of China[51632005][11604200][11674211][51761135127] ; 111 Project[D16002] ; Guangdong Innovation Research Team Project[2017ZT07C062] ; Guangdong Provincial Key-Lab program[2019B030301001] ; Shenzhen Municipal Key-Lab program[ZDSYS20190902092905285] ; US National Science Foundation[1915933]

Chemistry ; Materials Science

Chemistry, Physical ; Materials Science, Multidisciplinary

WOS:000553016600001

NATURE PUBLISHING GROUP

20203108996008

Energy gap ; Thermoelectric power ; Tellurium compounds ; Textures ; Defects ; Electronic structure

Materials Science:951

Web of Science

1.Shanghai Univ, Mat Genome Inst, 99 Shangda Rd, Shanghai 200444, Peoples R China
2.Univ Washington, Mat Sci & Engn Dept, Seattle, WA 98195 USA
3.Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA
4.Univ Missouri, Dept Chem, Columbia, MO 65211 USA
5.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Guangdong, Peoples R China
6.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Technol, Shenzhen 518055, Guangdong, Peoples R China
7.Southern Univ Sci & Technol, Guangdong Prov Key Lab Computat Sci & Mat Design, Shenzhen 518055, Guangdong, Peoples R China
8.Southern Univ Sci & Technol, Shenzhen Key Lab Adv Quantum Funct Mat & Devices, Shenzhen 518055, Guangdong, Peoples R China

Li, Xin,Sheng, Ye,Wu, Lihua,et al. Defect-mediated Rashba engineering for optimizing electrical transport in thermoelectric BiTeI[J]. npj Computational Materials,2020,6(1).

Li, Xin.,Sheng, Ye.,Wu, Lihua.,Hu, Shunbo.,Yang, Jiong.,...&Zhang, Wenqing.(2020).Defect-mediated Rashba engineering for optimizing electrical transport in thermoelectric BiTeI.npj Computational Materials,6(1).

Li, Xin,et al."Defect-mediated Rashba engineering for optimizing electrical transport in thermoelectric BiTeI".npj Computational Materials 6.1(2020).