Anisotropic electronic and excitonic properties of monolayer SiP2 from the first-principles GW-BSE calculations

doi:10.1088/1674-1056/ade66a

中国物理B ›› 2025, Vol. 34 ›› Issue (9): 97801-097801.doi: 10.1088/1674-1056/ade66a

所属专题： TOPICAL REVIEW — Exciton physics: Fundamentals, materials and devices

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

收稿日期:2025-05-13 修回日期:2025-06-20 接受日期:2025-06-20 出版日期:2025-08-21 发布日期:2025-09-17
通讯作者: Benshu Fan, Peizhe Tang E-mail:benshu.fan@mpsd.mpg.de;peizhet@buaa.edu.cn
基金资助:
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).

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

Received:2025-05-13 Revised:2025-06-20 Accepted:2025-06-20 Online:2025-08-21 Published:2025-09-17
Contact: Benshu Fan, Peizhe Tang E-mail:benshu.fan@mpsd.mpg.de;peizhet@buaa.edu.cn
Supported by:
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).

摘要/Abstract

摘要： 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.

关键词: hybrid dimensionality, exciton, GW-BSE

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.

Key words: hybrid dimensionality, exciton, GW-BSE

中图分类号: (Optical properties of specific thin films)

78.66.-w

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[J]. 中国物理B, 2025, 34(9): 97801-097801.

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Anisotropic electronic and excitonic properties of monolayer SiP₂ from the first-principles GW-BSE calculations

Anisotropic electronic and excitonic properties of monolayer SiP₂ from the first-principles GW-BSE calculations

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