Optical spectrum of ferrovalley materials: A case study of Janus H-VSSe

doi:10.1088/1674-1056/acf660

中国物理B ›› 2024, Vol. 33 ›› Issue (1): 16303-16303.doi: 10.1088/1674-1056/acf660

所属专题： SPECIAL TOPIC — Valleytronics

Optical spectrum of ferrovalley materials: A case study of Janus H-VSSe

Chao-Bo Luo(罗朝波), Wen-Chao Liu(刘文超), and Xiang-Yang Peng(彭向阳)^†

Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, China

收稿日期:2023-05-31 修回日期:2023-08-13 接受日期:2023-09-04 出版日期:2023-12-13 发布日期:2023-12-29
通讯作者: Xiang-Yang Peng E-mail:xiangyang_peng@xtu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11874315) and the Postgraduate Scientific Research Innovation Project of Hunan Province of China (Grant No. CX20220663).

Optical spectrum of ferrovalley materials: A case study of Janus H-VSSe

Chao-Bo Luo(罗朝波), Wen-Chao Liu(刘文超), and Xiang-Yang Peng(彭向阳)^†

Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, China

Received:2023-05-31 Revised:2023-08-13 Accepted:2023-09-04 Online:2023-12-13 Published:2023-12-29
Contact: Xiang-Yang Peng E-mail:xiangyang_peng@xtu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11874315) and the Postgraduate Scientific Research Innovation Project of Hunan Province of China (Grant No. CX20220663).

摘要/Abstract

摘要： As opposed to the prototypical MoS₂ with centroasymmetry, Janus ferrovalley materials such as H-VSSe are less symmetric with the mirror symmetry and time reversal symmetry broken, and hence possess spontaneous valley polarization and strong ferroelasticity. The optical transition is an important means to excite the valley carriers. We investigate the optical spectrum of H-VSSe by using the many-body perturbation-based GW approach and solving the Bethe—Salpeter equation (BSE) to include the electron—hole interactions. It is found that after the GW correction, the band gaps of the quasiparticle bands are much larger than those obtained by the normal density functional theory. The system is ferromagnetic and the valley gaps become non-degenerate due to spin—orbit coupling (SOC). The position of the lowest BSE peak is much lower than the quasiparticle band gap, indicating that the excitonic effect is large. The peak is split into two peaks by the SOC. The binding energy difference between these two BSE peaks is about the same as the difference between the inequivalent valley gaps. Our results show that in Janus H-VSSe the two lowest exciton peaks are from the two inequivalent valleys with different gaps, in contrast to the A and B exciton peaks of MoS₂ which are from the same valley.

关键词: valleytronics, first-principles calculations, GW approach and Bethe—Salpeter equation (GW-BSE), excitonic effects

Abstract: As opposed to the prototypical MoS₂ with centroasymmetry, Janus ferrovalley materials such as H-VSSe are less symmetric with the mirror symmetry and time reversal symmetry broken, and hence possess spontaneous valley polarization and strong ferroelasticity. The optical transition is an important means to excite the valley carriers. We investigate the optical spectrum of H-VSSe by using the many-body perturbation-based GW approach and solving the Bethe—Salpeter equation (BSE) to include the electron—hole interactions. It is found that after the GW correction, the band gaps of the quasiparticle bands are much larger than those obtained by the normal density functional theory. The system is ferromagnetic and the valley gaps become non-degenerate due to spin—orbit coupling (SOC). The position of the lowest BSE peak is much lower than the quasiparticle band gap, indicating that the excitonic effect is large. The peak is split into two peaks by the SOC. The binding energy difference between these two BSE peaks is about the same as the difference between the inequivalent valley gaps. Our results show that in Janus H-VSSe the two lowest exciton peaks are from the two inequivalent valleys with different gaps, in contrast to the A and B exciton peaks of MoS₂ which are from the same valley.

Key words: valleytronics, first-principles calculations, GW approach and Bethe—Salpeter equation (GW-BSE), excitonic effects

中图分类号: (First-principles theory)

63.20.dk

71.20.-b (Electron density of states and band structure of crystalline solids) 71.35.Cc (Intrinsic properties of excitons; optical absorption spectra)

Chao-Bo Luo(罗朝波), Wen-Chao Liu(刘文超), and Xiang-Yang Peng(彭向阳). Optical spectrum of ferrovalley materials: A case study of Janus H-VSSe[J]. 中国物理B, 2024, 33(1): 16303-16303.

Chao-Bo Luo(罗朝波), Wen-Chao Liu(刘文超), and Xiang-Yang Peng(彭向阳). Optical spectrum of ferrovalley materials: A case study of Janus H-VSSe[J]. Chin. Phys. B, 2024, 33(1): 16303-16303.

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Optical spectrum of ferrovalley materials: A case study of Janus H-VSSe

Optical spectrum of ferrovalley materials: A case study of Janus H-VSSe

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