Covalent photofunctionalization and electronic repair of 2H-MoS2via nitrogen incorporation

被引：3
作者：
Osthues, Helena [1 ,2 ]
Schwermann, Christian [1 ,2 ]
Preuss, Johann A. [3 ,4 ]
Deilmann, Thorsten [1 ,2 ]
Bratschitsch, Rudolf [3 ,4 ]
Rohlfing, Michael [1 ,2 ]
Doltsinis, Nikos L. [1 ,2 ]
机构：
[1] Westfalische Wilhelms Univ Munster, Inst Solid State Theory, Wilhelm Klemm Str 10, D-48149 Munster, Germany
[2] Westfalische Wilhelms Univ Munster, Ctr Multiscale Theory & Computat, Wilhelm Klemm Str 10, D-48149 Munster, Germany
[3] Westfalische Wilhelms Univ Munster, Inst Phys, Wilhelm Klemm Str 10, D-48149 Munster, Germany
[4] Westfalische Wilhelms Univ Munster, Ctr Nanotechnol, Wilhelm Klemm Str 10, D-48149 Munster, Germany
来源：
PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2021年 / 23卷 / 34期
关键词：
MOS2; DEFECTS; PHOTOLUMINESCENCE; PSEUDOPOTENTIALS; OPTOELECTRONICS; ADSORPTION; MOLECULES; VACANCIES; STATE;
D O I：
10.1039/d1cp02313f
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A route towards covalent functionalization of chemically inert 2H-MoS2 exploiting sulfur vacancies is explored by means of (TD)DFT and GW/BSE calculations. Functionalization via nitrogen incorporation at sulfur vacancies is shown to result in more stable covalent binding than via thiol incorporation. In this way, defective monolayer MoS2 is repaired and the quasiparticle band structure as well as the remarkable optical properties of pristine MoS2 are restored. Hence, defect-free functionalization with various molecules is possible. Our results for covalently attached azobenzene, as a prominent photo-switch, pave the way to create photoresponsive two-dimensional (2D) materials.
引用
收藏
页码：18517 / 18524
页数：8
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