SIC OpenIR
Thermodynamics, kinetics and electronic properties of point defects in beta-FeSi2
Chai, Jun; Ming, Chen; Du, Xiaolong; Qiu, Pengfei; Sun, Yi-Yang; Chen, Lidong
2019-05-28
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN1463-9076
Volume21Issue:20Pages:10497
SubtypeArticle
Abstractbeta-FeSi2, a semiconductor material made of two of the most earth-abundant elements, has important applications in thermoelectrics, photovoltaics and optoelectronics owing to its attractive properties such as suitable band gap and air stability over a wide temperature range. While point defects always play a vital role in semiconductor materials, only sporadic studies have been dedicated to the defects in beta-FeSi2. Here, using first-principles calculations we systematically investigate the intrinsic point defects in beta-FeSi2. Our results reveal that the formation energies of the intrinsic defects in beta-FeSi2 are high enough to prevent them from forming in a significant concentration under thermal equilibrium growth conditions. As a possible kinetic process generating intrinsic defects, we study the alpha-to-beta phase transition of FeSi2. We find that the phase transition is a slow process occurring on the time scale of an hour. Incomplete phase transition may lead to kinetically formed intrinsic defects. We further calculate the activation energies of the intrinsic defects and show that the experimentally observed conductivity of pure beta-FeSi2 should be a result of unintentional doping. Possible extrinsic impurities that may lead to n-type and p-type conductivity and their activation energies are calculated, which are in good agreement with available experiments. Our results provide guidance for optimizing the doping strategy of beta-FeSi2 for device applications.
DOI10.1039/c9cp00755e
Language英语
WOS Research AreaChemistry ; Physics
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/27104
Collection中国科学院上海硅酸盐研究所
Recommended Citation
GB/T 7714
Chai, Jun,Ming, Chen,Du, Xiaolong,et al. Thermodynamics, kinetics and electronic properties of point defects in beta-FeSi2[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2019,21(20):10497.
APA Chai, Jun,Ming, Chen,Du, Xiaolong,Qiu, Pengfei,Sun, Yi-Yang,&Chen, Lidong.(2019).Thermodynamics, kinetics and electronic properties of point defects in beta-FeSi2.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,21(20),10497.
MLA Chai, Jun,et al."Thermodynamics, kinetics and electronic properties of point defects in beta-FeSi2".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 21.20(2019):10497.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Chai, Jun]'s Articles
[Ming, Chen]'s Articles
[Du, Xiaolong]'s Articles
Baidu academic
Similar articles in Baidu academic
[Chai, Jun]'s Articles
[Ming, Chen]'s Articles
[Du, Xiaolong]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Chai, Jun]'s Articles
[Ming, Chen]'s Articles
[Du, Xiaolong]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.