This study investigates the effect of Ga, In, and (Ga, In) doping at 6.125% concentration on the structural, electronic, carrier lifetime, and optical properties of ZnO using density functional theory (DFT). The GGA + U (Generalized Gradient Approximation with On-Site Coulomb Interaction U) approach was employed to correct band gap underestimation, revealing a decrease in band gap from 3.38 eV (pure ZnO) to 3.24 eV (Zn14Ga2O16), 2.93 eV (Zn14In2O16), and 3.07 eV (Zn14GaInO16). Formation energy analysis confirmed the thermodynamic stability of the doped structures, while the Fermi level shift into the conduction band indicated n-type behavior. Partial density of states (PDOS) analysis showed significant contributions from Ga-s, In-s, Zn- (p, s), and O-s orbitals, modifying the electronic structure. Effective mass calculations revealed a reduced <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="11082_2025_8172_Article_IEq1.gif" Format="GIF" Height="20" Rendition="HTML" Resolution="72" Type="Linedraw" Width="55" /> </InlineMediaObject> <EquationSource Format="TEX">${m}_{e}^{}/{m}_{h}^{}$</EquationSource> <EquationSource Format="MATHML"><math> <mrow> <mmultiscripts> <mi>m</mi> <mrow> <mi>e</mi> </mrow> <mrow> <mrow /> <mo>∗</mo> </mrow> </mmultiscripts> <mo stretchy="false">/</mo> <mmultiscripts> <mi>m</mi> <mrow> <mi>h</mi> </mrow> <mrow> <mrow /> <mo>∗</mo> </mrow> </mmultiscripts> </mrow> </math></EquationSource> </InlineEquation> ratio, enhancing carrier lifetime by minimizing recombination. Optical studies demonstrated an increased probability of electron transitions at lower energies and improved visible-light absorption, particularly after (Ga, In) co-doping. These results suggest Zn14GaInO16 as a promising candidate for use in solar cell and optoelectronic devices.

First-principles study of co-doped wurtzite ZnO: insights into carrier dynamics, visible light absorption, and structural properties for solar cell applications

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发表日期：

2025年4月20日

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M. Archi,
L. Moulaoui,
M. Karouchi,
E. Darkaoui,
A. Laassouli,
O. Bajjou,
K. Rahmani,
B. Manaut,
B. Elhadadi

摘要

This study investigates the effect of Ga, In, and (Ga, In) doping at 6.125% concentration on the structural, electronic, carrier lifetime, and optical properties of ZnO using density functional theory (DFT). The GGA + U (Generalized Gradient Approximation with On-Site Coulomb Interaction U) approach was employed to correct band gap underestimation, revealing a decrease in band gap from 3.38 eV (pure ZnO) to 3.24 eV (Zn₁₄Ga₂O₁₆), 2.93 eV (Zn₁₄In₂O₁₆), and 3.07 eV (Zn₁₄GaInO₁₆). Formation energy analysis confirmed the thermodynamic stability of the doped structures, while the Fermi level shift into the conduction band indicated n-type behavior. Partial density of states (PDOS) analysis showed significant contributions from Ga-s, In-s, Zn- (p, s), and O-s orbitals, modifying the electronic structure. Effective mass calculations revealed a reduced ${m}_{e}^{*}/{m}_{h}^{*}$ $m_{e}^{*} / m_{h}^{*}$ ratio, enhancing carrier lifetime by minimizing recombination. Optical studies demonstrated an increased probability of electron transitions at lower energies and improved visible-light absorption, particularly after (Ga, In) co-doping. These results suggest Zn₁₄GaInO₁₆ as a promising candidate for use in solar cell and optoelectronic devices.