dorsal/arxiv
View SchemaAb initio study of carrier mobility in Bi$_2$O$_2$Se
| Authors | Yubo Yuan, Ziye Zhu, Jiaming Hu, Wenbin Li |
|---|---|
| Categories | |
| ArXiv ID | 2601.09501vv1 |
| URL | https://arxiv.org/abs/2601.09501 |
| License | http://creativecommons.org/licenses/by/4.0/ |
Abstract
Bi$_2$O$_2$Se is an emerging high-performance layered semiconductor with excellent stability. While experimental studies have explored carrier transport across various doping levels for both $n$-type and $p$-type conduction, a comprehensive theoretical understanding remains incomplete. In this work, we present parameter-free first-principles calculations of the electron and hole mobilities in Bi$_2$O$_2$Se, based on iterative solution of the Boltzmann transport equation that includes electron-phonon scattering and ionized impurity scattering on an equal footing. Intriguingly, we find that Bi$_2$O$_2$Se exhibits high electron mobilities in both the in-plane and out-of-plane directions, whereas the hole mobilities are only significant in the in-plane direction, displaying a unique three-dimensional (3D) electron transport and two-dimensional (2D) hole transport behavior. At 300~K, the calculated intrinsic electron and hole mobilities along the in-plane direction are 447~$\mathrm{cm^2\,V^{-1}\,s^{-1}}$ and 29~$\mathrm{cm^2\,V^{-1}\,s^{-1}}$, respectively, which are primarily affected by Fr\"ohlich electron-phonon interactions. Due to its large static dielectric permittivity, Bi$_2$O$_2$Se exhibits an exceptionally high low-temperature electron mobilities above $1.0\times10^5~\mathrm{cm^2\,V^{-1}\,s^{-1}}$, and its electron mobilities above 50~K is robust against ionized impurity scattering over a wide range of impurity concentrations. By incorporating the Hall effect into our analysis, we predict an in-plane electron Hall mobility of 517~$\mathrm{cm^2\,V^{-1}\,s^{-1}}$ at 300~K, in excellent agreement with experimental data. These results provide valuable insights into the carrier transport mechanisms in Bi$_2$O$_2$Se, and offer predictive benchmarks for future theoretical and experimental investigations.
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"abstract": "Bi$_2$O$_2$Se is an emerging high-performance layered semiconductor with excellent stability. While experimental studies have explored carrier transport across various doping levels for both $n$-type and $p$-type conduction, a comprehensive theoretical understanding remains incomplete. In this work, we present parameter-free first-principles calculations of the electron and hole mobilities in Bi$_2$O$_2$Se, based on iterative solution of the Boltzmann transport equation that includes electron-phonon scattering and ionized impurity scattering on an equal footing. Intriguingly, we find that Bi$_2$O$_2$Se exhibits high electron mobilities in both the in-plane and out-of-plane directions, whereas the hole mobilities are only significant in the in-plane direction, displaying a unique three-dimensional (3D) electron transport and two-dimensional (2D) hole transport behavior. At 300~K, the calculated intrinsic electron and hole mobilities along the in-plane direction are 447~$\\mathrm{cm^2\\,V^{-1}\\,s^{-1}}$ and 29~$\\mathrm{cm^2\\,V^{-1}\\,s^{-1}}$, respectively, which are primarily affected by Fr\\\"ohlich electron-phonon interactions. Due to its large static dielectric permittivity, Bi$_2$O$_2$Se exhibits an exceptionally high low-temperature electron mobilities above $1.0\\times10^5~\\mathrm{cm^2\\,V^{-1}\\,s^{-1}}$, and its electron mobilities above 50~K is robust against ionized impurity scattering over a wide range of impurity concentrations. By incorporating the Hall effect into our analysis, we predict an in-plane electron Hall mobility of 517~$\\mathrm{cm^2\\,V^{-1}\\,s^{-1}}$ at 300~K, in excellent agreement with experimental data. These results provide valuable insights into the carrier transport mechanisms in Bi$_2$O$_2$Se, and offer predictive benchmarks for future theoretical and experimental investigations.",
"arxiv_id": "2601.09501",
"authors": [
"Yubo Yuan",
"Ziye Zhu",
"Jiaming Hu",
"Wenbin Li"
],
"categories": [
"cond-mat.mtrl-sci"
],
"license": "http://creativecommons.org/licenses/by/4.0/",
"title": "Ab initio study of carrier mobility in Bi$_2$O$_2$Se",
"url": "https://arxiv.org/abs/2601.09501",
"version": "v1"
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