中国物理B ›› 2025, Vol. 34 ›› Issue (9): 97101-097101.doi: 10.1088/1674-1056/ade073

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

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First-principles design of excitonic insulators: A review

Hongwei Qu(曲宏伟)1, Haitao Liu(刘海涛)2,3, and Yuanchang Li(李元昌)1,†   

  1. 1 Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), and School of Interdisciplinary Science, Beijing Institute of Technology, Beijing 100081, China;
    2 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
    3 National Key Laboratory of Computational Physics, Beijing 100088, China
  • 收稿日期:2025-04-25 修回日期:2025-05-30 接受日期:2025-06-04 出版日期:2025-08-21 发布日期:2025-09-03
  • 通讯作者: Yuanchang Li E-mail:yuancli@bit.edu.cn
  • 基金资助:
    Project supported by the National Key Research and Development Program of China (Grant Nos. 2023YFA1406400 and 2020YFA0308800) and the National Natural Science Foundation of China (Grant No. 12474064).

First-principles design of excitonic insulators: A review

Hongwei Qu(曲宏伟)1, Haitao Liu(刘海涛)2,3, and Yuanchang Li(李元昌)1,†   

  1. 1 Key Laboratory of Advanced Optoelectronic Quantum Architecture and Measurement (MOE), and School of Interdisciplinary Science, Beijing Institute of Technology, Beijing 100081, China;
    2 Institute of Applied Physics and Computational Mathematics, Beijing 100088, China;
    3 National Key Laboratory of Computational Physics, Beijing 100088, China
  • Received:2025-04-25 Revised:2025-05-30 Accepted:2025-06-04 Online:2025-08-21 Published:2025-09-03
  • Contact: Yuanchang Li E-mail:yuancli@bit.edu.cn
  • Supported by:
    Project supported by the National Key Research and Development Program of China (Grant Nos. 2023YFA1406400 and 2020YFA0308800) and the National Natural Science Foundation of China (Grant No. 12474064).

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摘要： The excitonic insulator (EI) is a more than 60-year-old theoretical proposal that is still elusive. It is a purely quantum phenomenon involving the spontaneous generation of excitons in quantum mechanics and the spontaneous condensation of excitons in quantum statistics. At this point, the excitons represent the ground state rather than the conventional excited state. Thus, the scarcity of candidate materials is a key factor contributing to the lack of recognized EI to date. In this review, we begin with the birth of EI, presenting the current state of the field and the main challenges it faces. We then focus on recent advances in the discovery and design of EIs based on the first-principles Bethe-Salpeter scheme, in particular the dark-exciton rule guided screening of materials. It not only opens up new avenues for realizing excitonic instability in direct-gap and wide-gap semiconductors, but also leads to the discovery of novel quantum states of matter such as half-EIs and spin-triplet EIs. Finally, we will look ahead to possible research pathways leading to the first recognized EI, both theoretically and computationally.

关键词: excitonic insulator, Bose condensation, first-principles, Bethe-Salpeter equation (BSE)

Abstract: The excitonic insulator (EI) is a more than 60-year-old theoretical proposal that is still elusive. It is a purely quantum phenomenon involving the spontaneous generation of excitons in quantum mechanics and the spontaneous condensation of excitons in quantum statistics. At this point, the excitons represent the ground state rather than the conventional excited state. Thus, the scarcity of candidate materials is a key factor contributing to the lack of recognized EI to date. In this review, we begin with the birth of EI, presenting the current state of the field and the main challenges it faces. We then focus on recent advances in the discovery and design of EIs based on the first-principles Bethe-Salpeter scheme, in particular the dark-exciton rule guided screening of materials. It not only opens up new avenues for realizing excitonic instability in direct-gap and wide-gap semiconductors, but also leads to the discovery of novel quantum states of matter such as half-EIs and spin-triplet EIs. Finally, we will look ahead to possible research pathways leading to the first recognized EI, both theoretically and computationally.

Key words: excitonic insulator, Bose condensation, first-principles, Bethe-Salpeter equation (BSE)

中图分类号:  (Collective effects (Bose effects, phase space filling, and excitonic phase transitions))

  • 71.35.Lk
73.22.-f (Electronic structure of nanoscale materials and related systems) 81.05.Hd (Other semiconductors) 11.10.St (Bound and unstable states; Bethe-Salpeter equations)