An ab Initio Study of Carbon Impurities on Single-Layer MoS2 for Optoelectronic Applications

被引：0

作者：

Auni, Azrul Kiromil Enri ^{[1
]}

Manopo, Jessie ^{[1
]}

Sianturi, Indris Sarihon ^{[1
]}

Hadju, Aljufri ^{[1
]}

Ivansyah, Atthar Luqman ^{[2
,3
]}

Darma, Yudi ^{[1
]}

Muttaqien, Fahdzi ^{[2
,3
]}

机构：

[1] Inst Teknol Bandung, Fac Math & Nat Sci, Phys & Technol Adv Mat Res Grp, Bandung 40132, Indonesia

[2] Inst Teknol Bandung, Fac Math & Nat Sci, Instrumentat & Computat Phys Res Grp, Bandung 40132, Indonesia

[3] Inst Teknol Bandung, Fac Math & Nat Sci, Master Program Computat Sci, Bandung 40132, Indonesia

来源：

ACS APPLIED NANO MATERIALS | 2024年 / 7卷 / 24期

关键词：

Hexagonal MoS2; Excitonic Reconfiguration; Wannier-Mott Exciton; Frenkel-like Exciton; Optoelectronics; OPTICAL-PROPERTIES; MONOLAYER;

D O I：

10.1021/acsanm.4c04688

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

In this study, we elucidate the efficacy of carbon impurities on the monolayer 2H-MoS2. First-principles investigation using the density functional theory (DFT)-G(0)W(0)-Bethe-Salpeter equation (BSE) approach infers that carbon dopant and adatom on 2H-MoS2 are essential in creating excitonic reconfiguration. 2H-MoS2 with 25.00% carbon dopant shows Wannier-Mott exciton akin to pure 2H-MoS2 with narrower bandgap energy, which can provide absorption in the near-infrared range. Additionally, large excitonic reconfiguration toward the Frenkel-like exciton is observed on 2H-MoS2 with 11.11% carbon dopant and 11.11% carbon adatom. This strong exciton binding and large exciton mass character suggest that 2H-MoS2 with carbon impurities is of the essence for photovoltaic and other optoelectronic applications.

引用

页码：28098 / 28105

页数：8

共 30 条

[1] Ab-initio and experimental investigations on Pt:MoS2 for electronic and optical applications [J].

Akhtar, Parveen ;

Khan, M. Junaid Iqbal ;

Ramay, Shahid M. ;

Mahmood, Asif ;

Saleem, Murtaza ;

Kanwal, Zarfishan .

CHEMICAL PHYSICS LETTERS, 2021, 780

[2] Band structure of MoS2, MoSe2, and α-MoTe2:: Angle-resolved photoelectron spectroscopy and ab initio calculations -: art. no. 235305 [J].

Böker, T ;

Severin, R ;

Müller, A ;

Janowitz, C ;

Manzke, R ;

Voss, D ;

Krüger, P ;

Mazur, A ;

Pollmann, J .

PHYSICAL REVIEW B, 2001, 64 (23)

[3] Tuning the electronic structure properties of MoS2 monolayers with carbon doping [J].

da Cunha, Wiliam Ferreira ;

dos Santos, Ramiro Marcelo ;

de Sousa Junior, Rafael Timoteo ;

Santos, Renato Batista ;

Magela e Silva, Geraldo ;

Ribeiro Junior, Luiz Antonio .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2019, 21 (21) :11168-11174

[4] BerkeleyGW: A massively parallel computer package for the calculation of the quasiparticle and optical properties of materials and nanostructures [J].

Deslippe, Jack ;

Samsonidze, Georgy ;

Strubbe, David A. ;

Jain, Manish ;

Cohen, Marvin L. ;

Louie, Steven G. .

COMPUTER PHYSICS COMMUNICATIONS, 2012, 183 (06) :1269-1289

[5] Confocal absorption spectral imaging of MoS2: optical transitions depending on the atomic thickness of intrinsic and chemically doped MoS2 [J].

Dhakal, Krishna P. ;

Dinh Loc Duong ;

Lee, Jubok ;

Nam, Honggi ;

Kim, Minsu ;

Kan, Min ;

Lee, Young Hee ;

Kim, Jeongyong .

NANOSCALE, 2014, 6 (21) :13028-13035

[6] Broadband optical properties of monolayer and bulk MoS2 [J].

Ermolaev, Georgy A. ;

Stebunov, Yury, V ;

Vyshnevyy, Andrey A. ;

Tatarkin, Dmitry E. ;

Yakubovsky, Dmitry, I ;

Novikov, Sergey M. ;

Baranov, Denis G. ;

Shegai, Timur ;

Nikitin, Alexey Y. ;

Arsenin, Aleksey, V ;

Volkov, Valentyn S. .

NPJ 2D MATERIALS AND APPLICATIONS, 2020, 4 (01)

[7] van der Waals density functional made accurate [J].

Hamada, Ikutaro .

PHYSICAL REVIEW B, 2014, 89 (12)

[8] Frenkel Excitons in Vacancy-Ordered Titanium Halide Perovskites (Cs2TiX6) [J].

Kavanagh, Sean R. ;

Savory, Christopher N. ;

Liga, Shanti M. ;

Konstantatos, Gerasimos ;

Walsh, Aron ;

Scanlon, David O. .

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2022, 13 (47) :10965-10975

[9] Electronic and optical properties of O-doped monolayer MoS2 [J].

Kong, Long-Juan ;

Liu, Guang-Hua ;

Qiang, Ling .

COMPUTATIONAL MATERIALS SCIENCE, 2016, 111 :416-423

[10] A synoptic review of MoS2: Synthesis to applications [J].

Krishnan, Unni ;

Kaur, Manjot ;

Singh, Kulwinder ;

Kumar, Manjeet ;

Kumar, Akshay .

SUPERLATTICES AND MICROSTRUCTURES, 2019, 128 :274-297

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