6.16: 2-d and 3-d periodic materials
- Page ID
- 52349
\( \newcommand{\vecs}[1]{\overset { \scriptstyle \rightharpoonup} {\mathbf{#1}} } \)
\( \newcommand{\vecd}[1]{\overset{-\!-\!\rightharpoonup}{\vphantom{a}\smash {#1}}} \)
\( \newcommand{\dsum}{\displaystyle\sum\limits} \)
\( \newcommand{\dint}{\displaystyle\int\limits} \)
\( \newcommand{\dlim}{\displaystyle\lim\limits} \)
\( \newcommand{\id}{\mathrm{id}}\) \( \newcommand{\Span}{\mathrm{span}}\)
( \newcommand{\kernel}{\mathrm{null}\,}\) \( \newcommand{\range}{\mathrm{range}\,}\)
\( \newcommand{\RealPart}{\mathrm{Re}}\) \( \newcommand{\ImaginaryPart}{\mathrm{Im}}\)
\( \newcommand{\Argument}{\mathrm{Arg}}\) \( \newcommand{\norm}[1]{\| #1 \|}\)
\( \newcommand{\inner}[2]{\langle #1, #2 \rangle}\)
\( \newcommand{\Span}{\mathrm{span}}\)
\( \newcommand{\id}{\mathrm{id}}\)
\( \newcommand{\Span}{\mathrm{span}}\)
\( \newcommand{\kernel}{\mathrm{null}\,}\)
\( \newcommand{\range}{\mathrm{range}\,}\)
\( \newcommand{\RealPart}{\mathrm{Re}}\)
\( \newcommand{\ImaginaryPart}{\mathrm{Im}}\)
\( \newcommand{\Argument}{\mathrm{Arg}}\)
\( \newcommand{\norm}[1]{\| #1 \|}\)
\( \newcommand{\inner}[2]{\langle #1, #2 \rangle}\)
\( \newcommand{\Span}{\mathrm{span}}\) \( \newcommand{\AA}{\unicode[.8,0]{x212B}}\)
\( \newcommand{\vectorA}[1]{\vec{#1}} % arrow\)
\( \newcommand{\vectorAt}[1]{\vec{\text{#1}}} % arrow\)
\( \newcommand{\vectorB}[1]{\overset { \scriptstyle \rightharpoonup} {\mathbf{#1}} } \)
\( \newcommand{\vectorC}[1]{\textbf{#1}} \)
\( \newcommand{\vectorD}[1]{\overrightarrow{#1}} \)
\( \newcommand{\vectorDt}[1]{\overrightarrow{\text{#1}}} \)
\( \newcommand{\vectE}[1]{\overset{-\!-\!\rightharpoonup}{\vphantom{a}\smash{\mathbf {#1}}}} \)
\( \newcommand{\vecs}[1]{\overset { \scriptstyle \rightharpoonup} {\mathbf{#1}} } \)
\(\newcommand{\longvect}{\overrightarrow}\)
\( \newcommand{\vecd}[1]{\overset{-\!-\!\rightharpoonup}{\vphantom{a}\smash {#1}}} \)
\(\newcommand{\ket}[1]{\left| #1 \right>}\)
\(\newcommand{\bra}[1]{\left< #1 \right|}\)
\(\newcommand{\braket}[2]{\left< #1 \vphantom{#2} \right| \left. #2 \vphantom{#1} \right>}\)
\(\newcommand{\braopket}[3]{\left< #1 \vphantom{#2}\vphantom{#3} \right| #2 \vphantom{#1}\vphantom{#3} \left| #3 \vphantom{#1}\vphantom{#2} \right>}\)
\(\newcommand{\qmvec}[1]{\mathbf{\vec{#1}}}\)
\(\newcommand{\op}[1]{\hat{\mathbf{#1}}}\)
\(\newcommand{\expect}[1]{\langle #1 \rangle}\)
\(\newcommand{\dfn}[1]{\emph{\textbf{#1}}}\)
Applying Bloch functions to periodic 2d and 3d molecules follows the same principles as in 1d; see Figure 6.17.1.
The molecular orbitals in 2-d and 3-d periodic materials are still composed of linear combinations of the wavefunction of the unit cell, \(\phi_{0}\), i.e.
\[ \Psi = \sum_{r}c_{r}\phi_{0} \nonumber \]
Once again, when we apply periodic boundary conditions the area occupied in k-space per k-state is: (for 2-d and 3-d, respectively)
\[ \Delta k^{2} = \Delta k_{x}\Delta k_{y} = \frac{2\pi}{L_{x}} \frac{2\pi}{L_{y}} = \frac{4\pi^{2}}{A} , \ \ \ \Delta k^{3} = \Delta k_{x}\Delta k_{y}\Delta k_{z} = \frac{2\pi}{L_{x}} \frac{2\pi}{L_{y}}\frac{2\pi}{L_{z}} = \frac{8\pi^{3}}{V} \nonumber \]
where A is the area of the molecule, and V is its volume.
3-d periodic materials are usually known as crystals. Si and the rest of the common semiconductor materials fall into the category of 3-d periodic materials.
