Point Defects in Monolayer h-AlN as Candidates for Single-Photon Emission

Zhiming Shi; Zhanbin Qi; Hang Zang; Ke Jiang; Yang Chen; Yuping Jia; Tong Wu; Shanli Zhang; Xiaojuan Sun; Dabing Li

doi:10.1021/acsami.1c09175

Point Defects in Monolayer h-AlN as Candidates for Single-Photon Emission

ACS Appl Mater Interfaces. 2021 Aug 11;13(31):37380-37387. doi: 10.1021/acsami.1c09175. Epub 2021 Jul 27.

Authors

Zhiming Shi¹, Zhanbin Qi^{1

2}, Hang Zang¹, Ke Jiang¹, Yang Chen¹, Yuping Jia¹, Tong Wu¹, Shanli Zhang¹, Xiaojuan Sun¹, Dabing Li^{1

2}

Affiliations

¹ State Key Laboratory of Luminescence and Applications, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China.
² Center of Materials Science and Optoelectronics Engineering, University of Chinese Academy of Sciences, Beijing 100049, China.

PMID: 34313423
DOI: 10.1021/acsami.1c09175

Abstract

A single-photon emission (SPE) system based on a solid state is one of the fundamental branches in quantum information and communication technologies. The traditional bulk semiconductors suffered limitations of difficult photon extraction and long radiative lifetime. Two-dimensional (2D) semiconductors with an entire open structure and low dielectric screening can overcome these shortcomings. In this work, we focus on monolayer h-AlN due to its wide band gap and the successful achievement of SPE compared to its bulk counterpart. We systematically investigate the properties of point defects, including vacancies, antisites, and impurities, in monolayer h-AlN by employing hybrid density functional theory calculations. The -1 charged Al vacancy (V_Al^-) and +1 charged nitrogen antisite (N_Al⁺) are predicted to achieve SPE with the zero-phonon lines of 0.77 and 1.40 eV, respectively. Moreover, the charged point-defect complex C_AlV_N⁺, which is composed of vacancies and carbon substitutions, also can be used for SPE. Our results extend the avenue for realizing SPE in 2D semiconductors.

Keywords: hybrid density functional theory; monolayer h-AlN; optoelectronic properties; point defects; quantum communication; single-photon emission (SPE).