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<li><a class="reference internal" href="#">pymatgen.analysis.solar package</a><ul>
<li><a class="reference internal" href="#submodules">Submodules</a></li>
<li><a class="reference internal" href="#module-pymatgen.analysis.solar.slme">pymatgen.analysis.solar.slme module</a><ul>
<li><a class="reference internal" href="#pymatgen.analysis.solar.slme.absorption_coefficient"><code class="docutils literal notranslate"><span class="pre">absorption_coefficient()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.solar.slme.get_dir_indir_gap"><code class="docutils literal notranslate"><span class="pre">get_dir_indir_gap()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.solar.slme.optics"><code class="docutils literal notranslate"><span class="pre">optics()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.solar.slme.parse_dielectric_data"><code class="docutils literal notranslate"><span class="pre">parse_dielectric_data()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.solar.slme.slme"><code class="docutils literal notranslate"><span class="pre">slme()</span></code></a></li>
<li><a class="reference internal" href="#pymatgen.analysis.solar.slme.to_matrix"><code class="docutils literal notranslate"><span class="pre">to_matrix()</span></code></a></li>
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<section id="module-pymatgen.analysis.solar">
<span id="pymatgen-analysis-solar-package"></span><h1>pymatgen.analysis.solar package<a class="headerlink" href="#module-pymatgen.analysis.solar" title="Link to this heading"></a></h1>
<p>Module for predicting theoretical solar-cell efficiency.</p>
<section id="submodules">
<h2>Submodules<a class="headerlink" href="#submodules" title="Link to this heading"></a></h2>
</section>
<section id="module-pymatgen.analysis.solar.slme">
<span id="pymatgen-analysis-solar-slme-module"></span><h2>pymatgen.analysis.solar.slme module<a class="headerlink" href="#module-pymatgen.analysis.solar.slme" title="Link to this heading"></a></h2>
<p>Calculate spectroscopy limited maximum efficiency (SLME) given dielectric function data.</p>
<p>Forked and adjusted from :
<a class="reference external" href="https://github.com/usnistgov/jarvis">https://github.com/usnistgov/jarvis</a></p>
<dl class="simple">
<dt>References: 1) <a class="reference external" href="https://doi.org/10.1021/acs.chemmater.9b02166">https://doi.org/10.1021/acs.chemmater.9b02166</a> &</dt><dd><ol class="arabic simple" start="2">
<li><p><a class="reference external" href="https://doi.org/10.1103/PhysRevLett.108.068701">https://doi.org/10.1103/PhysRevLett.108.068701</a></p></li>
</ol>
</dd>
</dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.absorption_coefficient">
<span class="sig-name descname"><span class="pre">absorption_coefficient</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">dielectric</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/solar/slme.py#L87-L117"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.absorption_coefficient" title="Link to this definition"></a></dt>
<dd><p>Calculate the optical absorption coefficient from an input set of
pymatgen vasprun dielectric constant data.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>dielectric</strong> (<em>list</em>) – A list containing the dielectric response function
in the pymatgen vasprun format.
- element 0: list of energies
- element 1: real dielectric tensors, in <code class="docutils literal notranslate"><span class="pre">[xx,</span> <span class="pre">yy,</span> <span class="pre">zz,</span> <span class="pre">xy,</span> <span class="pre">xz,</span> <span class="pre">yz]</span></code> format.
- element 2: imaginary dielectric tensors, in <code class="docutils literal notranslate"><span class="pre">[xx,</span> <span class="pre">yy,</span> <span class="pre">zz,</span> <span class="pre">xy,</span> <span class="pre">xz,</span> <span class="pre">yz]</span></code> format.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>absorption coefficient using eV as frequency units (cm^-1).</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.get_dir_indir_gap">
<span class="sig-name descname"><span class="pre">get_dir_indir_gap</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">run</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/solar/slme.py#L43-L49"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.get_dir_indir_gap" title="Link to this definition"></a></dt>
<dd><p>Get direct and indirect bandgaps for a vasprun.xml.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.optics">
<span class="sig-name descname"><span class="pre">optics</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">path</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">''</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/solar/slme.py#L120-L131"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.optics" title="Link to this definition"></a></dt>
<dd><p>Helper function to calculate optical absorption coefficient.</p>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.parse_dielectric_data">
<span class="sig-name descname"><span class="pre">parse_dielectric_data</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">data</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/solar/slme.py#L71-L84"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.parse_dielectric_data" title="Link to this definition"></a></dt>
<dd><p>Convert a set of 2D vasprun formatted dielectric data to
the eigenvalues of each corresponding 3x3 symmetric numpy matrices.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><p><strong>data</strong> (<em>list</em>) – length N list of dielectric data. Each entry should be
a list of <code class="docutils literal notranslate"><span class="pre">[xx,</span> <span class="pre">yy,</span> <span class="pre">zz,</span> <span class="pre">xy</span> <span class="pre">,</span> <span class="pre">xz,</span> <span class="pre">yz</span> <span class="pre">]</span></code> dielectric tensor elements.</p>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p><dl class="simple">
<dt>a Nx3 numpy array. Each row contains the eigenvalues</dt><dd><p>for the corresponding row in <cite>data</cite>.</p>
</dd>
</dl>
</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.slme">
<span class="sig-name descname"><span class="pre">slme</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">material_energy_for_absorbance_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_absorbance_data</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_direct_allowed_gap</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">material_indirect_gap</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">thickness</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">5e-05</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">temperature</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">293.15</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">absorbance_in_inverse_centimeters</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">cut_off_absorbance_below_direct_allowed_gap</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">True</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">plot_current_voltage</span></span><span class="o"><span class="pre">=</span></span><span class="default_value"><span class="pre">False</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/solar/slme.py#L134-L275"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.slme" title="Link to this definition"></a></dt>
<dd><p>Calculate the SLME.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>material_energy_for_absorbance_data</strong> – energy grid for absorbance data</p></li>
<li><p><strong>material_absorbance_data</strong> – absorption coefficient in m^-1</p></li>
<li><p><strong>material_direct_allowed_gap</strong> – direct bandgap in eV</p></li>
<li><p><strong>material_indirect_gap</strong> – indirect bandgap in eV</p></li>
<li><p><strong>thickness</strong> – thickness of the material in m</p></li>
<li><p><strong>temperature</strong> – working temperature in K</p></li>
<li><p><strong>absorbance_in_inverse_centimeters</strong> – whether the absorbance data is in the unit of cm^-1</p></li>
<li><p><strong>cut_off_absorbance_below_direct_allowed_gap</strong> – whether to discard all absorption below bandgap</p></li>
<li><p><strong>plot_current_voltage</strong> – whether to plot the current-voltage curve</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The calculated maximum efficiency.</p>
</dd>
</dl>
</dd></dl>
<dl class="py function">
<dt class="sig sig-object py" id="pymatgen.analysis.solar.slme.to_matrix">
<span class="sig-name descname"><span class="pre">to_matrix</span></span><span class="sig-paren">(</span><em class="sig-param"><span class="n"><span class="pre">xx</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">zz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xy</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">yz</span></span></em>, <em class="sig-param"><span class="n"><span class="pre">xz</span></span></em><span class="sig-paren">)</span><a class="reference external" href="https://github.com/materialsproject/pymatgen/blob/v2025.1.24/src/pymatgen/core/../analysis/solar/slme.py#L52-L68"><span class="viewcode-link"><span class="pre">[source]</span></span></a><a class="headerlink" href="#pymatgen.analysis.solar.slme.to_matrix" title="Link to this definition"></a></dt>
<dd><p>Convert a list of matrix components to a symmetric 3x3 matrix.
Inputs should be in the order xx, yy, zz, xy, yz, xz.</p>
<dl class="field-list simple">
<dt class="field-odd">Parameters<span class="colon">:</span></dt>
<dd class="field-odd"><ul class="simple">
<li><p><strong>xx</strong> (<em>float</em>) – xx component of the matrix.</p></li>
<li><p><strong>yy</strong> (<em>float</em>) – yy component of the matrix.</p></li>
<li><p><strong>zz</strong> (<em>float</em>) – zz component of the matrix.</p></li>
<li><p><strong>xy</strong> (<em>float</em>) – xy component of the matrix.</p></li>
<li><p><strong>yz</strong> (<em>float</em>) – yz component of the matrix.</p></li>
<li><p><strong>xz</strong> (<em>float</em>) – xz component of the matrix.</p></li>
</ul>
</dd>
<dt class="field-even">Returns<span class="colon">:</span></dt>
<dd class="field-even"><p>The matrix, as a 3x3 numpy array.</p>
</dd>
<dt class="field-odd">Return type<span class="colon">:</span></dt>
<dd class="field-odd"><p>np.ndarray</p>
</dd>
</dl>
</dd></dl>
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