Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi2N4

Wu, Yabei1,2,3,4,5,6; Tang, Zhao7; Xia, Weiyi7; Gao, Weiwei8; Jia, Fanhao7,9; Zhang, Yubo1,2,3,4; Zhu, Wenguang5,6; Zhang, Wenqing1,2,3,4; Zhang, Peihong7

2022-06-15

10.1038/s41524-022-00815-6

NPJ COMPUTATIONAL MATERIALS   Impact Factor & Quartile

2057-3960

The electronic structure of two-dimensional (2D) materials are inherently prone to environmental perturbations, which may pose significant challenges to their applications in electronic or optoelectronic devices. A 2D material couples with its environment through two mechanisms: local chemical coupling and nonlocal dielectric screening effects. The local chemical coupling is often difficult to predict or control experimentally. Nonlocal dielectric screening, on the other hand, can be tuned by choosing the substrates or layer thickness in a controllable manner. Therefore, a compelling 2D electronic material should offer band edge states that are robust against local chemical coupling effects. Here it is demonstrated that the recently synthesized MoSi2N4 is an ideal 2D semiconductor with robust band edge states protected from capricious environmental chemical coupling effects. Detailed many-body perturbation theory calculations are carried out to illustrate how the band edge states of MoSi2N4 are shielded from the direct chemical coupling effects, but its quasiparticle and excitonic properties can be modulated through the nonlocal dielectric screening effects. This unique property, together with the moderate band gap and the thermodynamic and mechanical stability of this material, paves the way for a range of applications of MoSi2N4 in areas including energy, 2D electronics, and optoelectronics.

SCI ; EI

English

First ; Corresponding

National Natural Science Foundation of China[51632005,51572167,11929401,12104207] ; National Key Research and Development Program of China[2017YFB0701600] ; Guangdong Innovative and Entrepreneurial Research Team Program[2019ZT08C044] ; Shenzhen Science and Technology Program[KQTD20190929173815000] ; US National Science Foundation[DMREF-1626967] ; Guangdong Innovation Research Team Project[2017ZT07C062] ; Fundamental Research Funds for the Central Universities[DUT21RC(3)033]

Chemistry ; Materials Science

Chemistry, Physical ; Materials Science, Multidisciplinary

WOS:000811751500001

NATURE PORTFOLIO

20222512254803

Electronic structure ; Mechanical stability ; Monolayers ; Optoelectronic devices ; Perturbation techniques ; Silicon compounds

Optical Devices and Systems:741.3 ; Mathematics:921

2-s2.0-85132144956

Web of Science

1.Southern Univ Sci & Technol, Dept Mat Sci & Engn, Shenzhen 518055, Guangdong, Peoples R China
2.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn, Shenzhen 518055, Guangdong, Peoples R China
3.Southern Univ Sci & Technol, Guangdong Prov Key Lab Computat Sci & Mat Design, Shenzhen 518055, Guangdong, Peoples R China
4.Southern Univ Sci & Technol, Shenzhen Municipal Key Lab Adv Quantum Mat & Devi, Shenzhen 518055, Guangdong, Peoples R China
5.Univ Sci & Technol China, ICQD, Hefei Natl Lab Phys Sci Microscale,Dept Phys, Key Lab Strongly Coupled Quantum Matter Phys,Chin, Hefei 230026, Anhui, Peoples R China
6.Univ Sci & Technol China, Synerget Innovat Ctr Quantum Informat & Quantum P, Hefei 230026, Anhui, Peoples R China
7.Univ Buffalo State Univ New York, Dept Phys, Buffalo, NY 14260 USA
8.Dalian Univ Technol, Dept Phys, Dalian 116024, Liaoning, Peoples R China
9.Shanghai Univ, Dept Phys, Int Ctr Quantum & Mol Struct, Mat Genome Inst, 99 Shangda Rd, Shanghai 200444, Peoples R China

Wu, Yabei,Tang, Zhao,Xia, Weiyi,et al. Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi2N4[J]. NPJ COMPUTATIONAL MATERIALS,2022,8(1).

Wu, Yabei.,Tang, Zhao.,Xia, Weiyi.,Gao, Weiwei.,Jia, Fanhao.,...&Zhang, Peihong.(2022).Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi2N4.NPJ COMPUTATIONAL MATERIALS,8(1).

Wu, Yabei,et al."Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi2N4".NPJ COMPUTATIONAL MATERIALS 8.1(2022).