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Special Issue:
TOPICAL REVIEW — Exciton physics: Fundamentals, materials and devices
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| SPECIAL TOPIC — Exciton physics: Fundamentals, materials and devices |
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Anisotropic electronic and excitonic properties of monolayer SiP2 from the first-principles GW-BSE calculations |
| Zichen Wang(王紫辰)1, Benshu Fan(范本澍)2,†, and Peizhe Tang(汤沛哲)1,2,‡ |
1 School of Materials Science and Engineering, Beihang University, Beijing 100191, China;
2 Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany |
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Abstract We investigate electronic structures and excitonic properties of monolayer SiP$_2$ within the framework of first-principles GW plus Bethe-Salpeter equation (GW-BSE) calculations. Within the G$_0$W$_0$ approximation, monolayer SiP$_2$ is identified as a direct-gap semiconductor with an electronic gap of 3.14 eV, and the excitons exhibit a hybrid-dimensional character similar to that of the bulk counterpart. The optical absorption spectra reveal pronounced excitonic effects with strong anisotropy: the first bright exciton has a binding energy of 840 meV under x-polarized light, compared with 450 meV under y-polarized light. We further analyze the symmetry origins of the polarization-dependent optical selection rules through group theory. This binding energy difference arises from the intrinsic nature of the excitons: flat-band excitons under x-polarized light and conventional excitons localized at a single $\bm{k}$ point under y-polarized light. Our work enhances the understanding of excitonic behavior in monolayer SiP$_2$ and highlights its potential for polarization-sensitive and directionally tunable optoelectronic applications.
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Received: 13 May 2025
Revised: 20 June 2025
Accepted manuscript online: 20 June 2025
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PACS:
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78.66.-w
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(Optical properties of specific thin films)
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| Fund: This work is supported by the National Natural Science Foundation of China (Grant Nos. 12234011 and 12374053) and the National Key Research and Development Program of China (Grant No. 2024YFA1409100). |
Corresponding Authors:
Benshu Fan, Peizhe Tang
E-mail: benshu.fan@mpsd.mpg.de;peizhet@buaa.edu.cn
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Cite this article:
Zichen Wang(王紫辰), Benshu Fan(范本澍), and Peizhe Tang(汤沛哲) Anisotropic electronic and excitonic properties of monolayer SiP2 from the first-principles GW-BSE calculations 2025 Chin. Phys. B 34 097801
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