Stability and electronic properties of planar defects in quaternary I2-II-IV-VI4 semiconductors
File(s)1810.03001v1.pdf (3.65 MB)
Working paper
Author(s)
Park, J-S
Kim, S
Walsh, A
Type
Working Paper
Abstract
Extended defects such as stacking faults and anti-site domain boundaries can perturb the band edges in Cu2ZnSnS4 and Cu2ZnSnSe4, acting as a weak electron barrier or a source for electron capture, respectively. In order to find ways to prohibit the formation of planar defects, we investigated the effect of chemical substitution on the stability of the intrinsic stacking fault and metastable polytypes and analyze their electrical properties. Substitution of Ag for Cu makes stacking faults less stable, whereas the other substitutions (Cd and Ge) promote their formation. Ge substitution has no effect on the electron barrier of the intrinsic stacking fault, but Cd substitution reduces the barrier energy and Ag substitution makes the stacking fault electron capture. While Cd substitution stabilizes the stannite structure, chemical substitutions make the primitive-mixed CuAu (PMCA) structure less stable with respect to the ground-state kesterite structure.
Date Issued
2018-10-06
Online Publication Date
2018-10-06
2018-10-31T16:00:13Z
Publisher
arXiv
Copyright Statement
© 2018 The Authors.
Source Database
arxiv
Sponsor
Commission of the European Communities
The Royal Society
Engineering & Physical Science Research Council (E
Identifier
http://arxiv.org/abs/1810.03001v1
Grant Number
720907
NF170826
W0364 EnergyMater
Subjects
cond-mat.mtrl-sci
Notes
5 pages, 3 figures
Publication Status
Published