Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Opposing effects of stacking faults and antisite domain boundaries on
  the conduction band edge in kesterite quaternary semiconductors   We investigated stability and the electronic structure of extended defects
including anti-site 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 neighbour interaction is stronger in the case of the
selenide.

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The categories of this paper are: eess
3
The categories of this paper are: physics
31
The categories of this paper are: ao-sci
2
The categories of this paper are: math
25
The categories of this paper are: patt-sol
29
The categories of this paper are: funct-an
18
The categories of this paper are: econ
37
The categories of this paper are: supr-con
11
The categories of this paper are: hep-lat
34
The categories of this paper are: chem-ph
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The categories of this paper are: quant-ph
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The categories of this paper are: stat
9
The categories of this paper are: nlin
27
The categories of this paper are: comp-gas
8
The categories of this paper are: hep-ex
35
The categories of this paper are: mtrl-th