Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Composition dependent band offsets of ZnO and its ternary alloys   We report the calculated fundamental band gaps of \emph{wurtzite} ternary
alloys Zn$_{1-x}$M$_x$O (M=Mg, Cd) and the band offsets of the
ZnO/Zn$_{1-x}$M$_x$O heterojunctions, these II-VI materials are important for
electronics and optoelectronics. Our calculation is based on density functional
theory within the linear muffin-tin orbital (LMTO) approach where the modified
Becke-Johnson (MBJ) semi-local exchange is used to accurately produce the band
gaps, and the coherent potential approximation (CPA) is applied to deal with
configurational average for the ternary alloys. The combined LMTO-MBJ-CPA
approach allows one to simultaneously determine both the conduction band and
valence band offsets of the heterojunctions. The calculated band gap data of
the ZnO alloys scale as $E_g=3.35+2.33x$ and $E_g=3.36-2.33x+1.77x^2$ for
Zn$_{1-x}$Mg$_x$O and Zn$_{1-x}$Cd$_x$O, respectively, where $x$ being the
impurity concentration. These scaling as well as the composition dependent band
offsets are quantitatively compared to the available experimental data. The
capability of predicting the band parameters and band alignments of ZnO and its
ternary alloys with the LMTO-CPA-MBJ approach indicate the promising
application of this method in the design of emerging electronics and
optoelectronics.

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The categories of this paper are: physics
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The categories of this paper are: astro-ph
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The categories of this paper are: math-ph
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The categories of this paper are: nucl-th
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The categories of this paper are: patt-sol
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The categories of this paper are: solv-int
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The categories of this paper are: mtrl-th
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The categories of this paper are: hep-ex
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The categories of this paper are: ao-sci
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The categories of this paper are: adap-org
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The categories of this paper are: supr-con
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The categories of this paper are: hep-ph
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The categories of this paper are: atom-ph
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The categories of this paper are: cs
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The categories of this paper are: hep-th
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The categories of this paper are: chem-ph