Intervalley Excitonic Hybridization, Optical Selection Rules, and Imperfect Circular Dichroism in Monolayer h-BN

Zhang, Fang1,2,3,4; Ong, Chin Shen2,3; Ruan, Jia Wei2,3; Wu, Meng2,3; Shi, Xing Qiang4; Tang, Zi Kang1; Louie, Steven G.2,3

2022-01-27

10.1103/PhysRevLett.128.047402

PHYSICAL REVIEW LETTERS   影响因子和分区

0031-9007

1079-7114

We perform first-principles GW plus Bethe-Salpeter equation calculations to investigate the photo physics of monolayer hexagonal boron nitride (h-BN), revealing excitons with novel k-space characteristics. The excitonic states forming the first and third peaks in its absorption spectrum are s-like, but those of the second peak are notably p-like, a first finding of strong co-occurrence of bright s-like and bright p-like states in an intrinsic 2D material. Moreover, even though the k-space wave function of these excitonic states are centered at the K and K' valleys as in monolayer transition metal dichalcogenides, the k-space envelope functions of the basis excitons at one valley have significant extents to the basin of the other valley. As a consequence, the optical response of monolayer h-BN exhibits a lack of circular dichroism, as well as a coupling that induces an intervalley mixing between s-and p-like states.

SCI ; EI

英语

NI论文

其他

sp2 program at the Lawrence Berkeley National Lab through the Office of Basic Science, U.S. Department of Energy[DE-AC02-05CH11231] ; Science and Technology Development Fund[FDCT/013/2017/AMJ] ; University of Macau[MYRG-2018-00142-IAPME] ; National Science Foundation["ACI-1548562","DMR-1926004"] ; Center for Computational Science and Engineering of Southern University of Science and Technology[2019B030301001]

Physics

Physics, Multidisciplinary

WOS:000759198300007

AMER PHYSICAL SOC

20220711646510

Calculations ; Dichroism ; Excitons ; III-V semiconductors ; Landforms ; Transition metals ; Wave functions

Geology:481.1 ; Metallurgy and Metallography:531 ; Semiconducting Materials:712.1 ; Light/Optics:741.1 ; Mathematics:921

PHYSICS

Web of Science

1.Univ Macau, Inst Appl Phys & Mat Engn, Macau 999078, Peoples R China
2.Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA
3.Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA
4.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518000, Peoples R China

Zhang, Fang,Ong, Chin Shen,Ruan, Jia Wei,et al. Intervalley Excitonic Hybridization, Optical Selection Rules, and Imperfect Circular Dichroism in Monolayer h-BN[J]. PHYSICAL REVIEW LETTERS,2022,128(4).

Zhang, Fang.,Ong, Chin Shen.,Ruan, Jia Wei.,Wu, Meng.,Shi, Xing Qiang.,...&Louie, Steven G..(2022).Intervalley Excitonic Hybridization, Optical Selection Rules, and Imperfect Circular Dichroism in Monolayer h-BN.PHYSICAL REVIEW LETTERS,128(4).

Zhang, Fang,et al."Intervalley Excitonic Hybridization, Optical Selection Rules, and Imperfect Circular Dichroism in Monolayer h-BN".PHYSICAL REVIEW LETTERS 128.4(2022).