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\fancyhead[L]{\textbf{\underline{Supplementary Material} for "Alloy Disorder and Partial Order Effects on the Bowing Parameter of CdZnTe Semiconductors"} \\ by \href{mailto:luokan1989@outlook.com}{Kan Luo}$^1$, \href{mailto:louis.rossignol@mail.mcgill.ca}{Louis Rossignol}$^1$, Piotr Jakuc$^1$, Oussama Moutanabbir$^2$ and Hong Guo$^1$}
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\begin{center}
	\textsuperscript{1}Centre for the Physics of Materials and Department of Physics, McGill University, Montreal, QC, H3A 2T8 Canada\\
	\textsuperscript{2}Department of Engineering Physics, Polytechnique Montr\'{e}al, 2500, chemin de Polytechnique Montr\'{e}al (Qu\'{e}bec) H3T 1J4 Canada
\end{center}

\begin{figure*}[htbp]
	\centering
	\includegraphics[width=18cm]{figS1.pdf}
	\caption{The partially ordered structures along [110] direction with the Zn content \textit{x} values of 1/8 (a), 1/4 (b), 3/8 (c), 1/2 (d), 5/8 (e), 2/3 (f) and 7/8 (g), respectively.}
	\label{figS1}
	
	\begin{minipage}{0.95\textwidth}
	\small\raggedright
	\textbf{Alt text:} Seven atomic-structure renderings of partially ordered CdZnTe supercells along the [110] direction for Zn fractions \textit{x} = 1/8, 1/4, 3/8, 1/2, 5/8, 2/3, and 7/8. Increasing Zn content progressively enlarges the ZnTe-rich region and shifts the ZnTe/CdTe interface through the supercell.
	\end{minipage}
\end{figure*}

\begin{figure*}[htbp]
	\centering
	\includegraphics[width=18cm]{figS2.pdf}
	\caption{The partially ordered structures along [111] direction with the Zn content \textit{x} values of 1/6 (a), 1/3 (b), 1/2 (c), 2/3 (d) and 5/6 (e), respectively.}
	\label{figS2}
	
	\begin{minipage}{0.95\textwidth}
	\small\raggedright
	\textbf{Alt text:} Five atomic-structure renderings of partially ordered CdZnTe supercells along the [111] direction for Zn fractions \textit{x} = 1/6, 1/3, 1/2, 2/3, and 5/6. The ZnTe-rich portion increases with composition, producing progressively larger compositionally segregated regions separated from CdTe across a [111]-oriented interface.
	\end{minipage}
\end{figure*}

\begin{figure*}[htbp]
	\centering
	\includegraphics[width=18cm]{figS3.pdf}
	\caption{The band structures of CdTe (a) and ZnTe (b) primitive cells calculated using RESCU within the HSE06 functional.}
	\label{figS3}
	
	\begin{minipage}{0.95\textwidth}
	\small\raggedright
	\textbf{Alt text:} Two electronic band-structure plots compare CdTe and ZnTe primitive cells calculated using RESCU-HSE06 along the same sequence of high-symmetry crystal directions. Both show separated valence and conduction bands around the Fermi level, with ZnTe exhibiting a larger band gap than CdTe.
	\end{minipage}
\end{figure*}

\begin{figure*}[htbp]
	\centering
	\includegraphics[width=17cm]{figS4.pdf}
	\caption{The mixing energy of the disordered and partially ordered CZT with pressures under 1~GPa (a), 2~GPa (b), 3~GPa (c) and 4~GPa (d), including the interface models along [100], [110] and [111] directions, presented as a function of Zn content \textit{x}.}
	\label{figS4}
	
	\begin{minipage}{0.95\textwidth}
	\small\raggedright
	\textbf{Alt text:} Four plots show CZT mixing energy versus Zn content at pressures of 1, 2, 3, and 4~GPa for SQS and partially ordered [100], [110], and [111] structures. Mixing energy peaks near intermediate composition, is lowest for SQS structures and highest for [111] interfaces, and changes little with pressure.
	\end{minipage}
\end{figure*}

\begin{figure*}[htbp]
	\centering
	\includegraphics[width=18cm]{figS5.pdf}
	\caption{The density of states for \ce{Cd_{0.5}Zn_{0.5}Te} SQS (a) and PO-configurations along [100] (b), [110] (c) and [111] (d) directions.}
	\label{figS5}
	
	\begin{minipage}{0.95\textwidth}
	\small\raggedright
	\textbf{Alt text:} Four density-of-states plots compare Cd, Zn, and Te contributions in \ce{Cd_{0.5}Zn_{0.5}Te} for the SQS structure and partially ordered [100], [110], and [111] configurations. The atomic contributions near the band edges differ between disordered and partially ordered structures, particularly the Cd contribution in the valence-band region.
	\end{minipage}
\end{figure*}

\end{document}