DataVXACS Applied Nano MaterialsPaper
journal article·2024-12-27

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

Azrul Kiromil Enri Auni, Jessie Manopo, Indris Sarihon Sianturi, Aljufri Hadju, Atthar Luqman Ivansyah, Yudi Darma, Fahdzi Muttaqien

ACS Applied Nano Materials· Volume 7· Issue 24
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Source abstract

Abstract

In this study, we elucidate the efficacy of carbon impurities on the monolayer 2H-MoS 2 . 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-MoS 2 are essential in creating excitonic reconfiguration. 2H-MoS 2 with 25.00% carbon dopant shows Wannier–Mott exciton akin to pure 2H-MoS 2 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-MoS 2 with 11.11% carbon dopant and 11.11% carbon adatom. This strong exciton binding and large exciton mass character suggest that 2H-MoS 2 with carbon impurities is of the essence for photovoltaic and other optoelectronic applications.
Source: openalex_inverted_index · Quality: baseline

Research context

Electronic materials

OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Perovskite Materials and Applications

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Physics and Technology of Advanced Materials Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung 40132, Indonesia

Instrumentation and Computational Physics Research Group, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung 40132, Indonesia

Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung 40132, Indonesia

Funding

Institut Teknologi Bandung · Kementerian Pendidikan, Kebudayaan, Riset, dan Teknologi · Lembaga Pengelola Dana Pendidikan

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