Opposing effects of stacking faults and antisite domain boundaries on the conduction band edge in kesterite quaternary semiconductors
File(s)1801.01044.pdf (1.87 MB)
Accepted version
Author(s)
Park, Jisang
Kim, Sunghyun
Walsh, A
Type
Journal Article
Abstract
We investigated stability and the electronic structure of extended defects including antisite domain boundaries and stacking faults in the kesterite-structured semiconductors,
Cu
2
ZnSnS
4
(CZTS) and
Cu
2
ZnSnSe
4
(CZTSe). Our hybrid density functional theory calculations show that stacking faults in CZTS and CZTSe induce a higher conduction band edge than the bulk counterparts, and thus the stacking faults act as electron barriers. Antisite domain boundaries, however, accumulate electrons as the conduction band edge is reduced in energy, having an opposite role. An Ising model was constructed to account for the stability of stacking faults, which shows the nearest-neighbor interaction is stronger in the case of the selenide.
Cu
2
ZnSnS
4
(CZTS) and
Cu
2
ZnSnSe
4
(CZTSe). Our hybrid density functional theory calculations show that stacking faults in CZTS and CZTSe induce a higher conduction band edge than the bulk counterparts, and thus the stacking faults act as electron barriers. Antisite domain boundaries, however, accumulate electrons as the conduction band edge is reduced in energy, having an opposite role. An Ising model was constructed to account for the stability of stacking faults, which shows the nearest-neighbor interaction is stronger in the case of the selenide.
Date Issued
2018-01-17
Date Acceptance
2018-01-17
Citation
Physical Review Materials, 2018, 2
ISSN
2475-9953
Publisher
American Physical Society
Journal / Book Title
Physical Review Materials
Volume
2
Copyright Statement
©2018 American Physical Society
Sponsor
The Royal Society
Commission of the European Communities
The Royal Society
Grant Number
UF150657
720907
NF170826
Publication Status
Published
Article Number
014602
Date Publish Online
2018-01-17