STRUCTURAL ANALYSIS AND MATERIAL CHARACTERISTICS OF

GRAPHENE FOR NANO ELECTRONICS

MINI REVIEW-1 (Batch No. D20)
Guide: Mrs.J.Sravanthi, Assistant Professor

Project Members: P.BALA RAJU (218W1A04O0, Leader), P.SRI CHARAN (218W1A04N9), P.SANDEEP KUMAR
(218W1A04O6)

ABSTRACT: This project delves into an investigation concerning the individual and combined properties of three distinct
materials: graphene, MoS2, and trimethylamine. Graphene, a single layer of carbon atoms arranged in a hexagonal lattice,
boasts remarkable mechanical and electrical attributes. Meanwhile, MoS2, a layered structure comprising molybdenum
and sulfur atoms, exhibits semiconducting behavior and catalytic potential. Additionally, trimethylamine, an organic
compound with a distinctive odor, introduces a chemical aspect to the study. Employing computational simulations
through Material Studio, we scrutinize the structural, mechanical, electronic, and thermal characteristics of each material.
Furthermore, we explore their interactions and collective behavior to discern potential applications in composite materials
or other systems. This research aims to advance our comprehension of these materials and their conceivable utility across
diverse fields, including electronics, catalysis, and nanotechnology.

1 Objectives
1.To design the crystal structure of Graphene,Mos2,trimethyl amine using Material Image Studio.
2.To observe the crystal structure, define the Band structure and Band gap for electronic characteristics, and analyze
optimal characteristics such as Refractive indices within the compound.
3.To conduct a brief analysis on the conduction and valency bands within the crystal structure, enabling the utilization of
Graphene,Mos2,trimethyl amine in power electronics by comparing it with various semiconductors currently in use.
4.Perform simulations to analyze device performance and incorporate the fabrication process, while addressing potential
defects that may arise for nanoelectronic applications.

2 Literature Review

S.no Authors Title Contribution

1. Ahmad et.al Introduction, production, character- The discovery and exploration of graphene
ization and applications of defects have revolutionized various scientific dis-
in graphene ciplines due to its exceptional structural
and functional properties.
2. Alan B et.al Graphene: properties, preparation, The emergence of 2D transition metal
characterization and applications dichalcogenide (TMDC) materials, no-
tably molybdenum disulfide (MoS2),
presents a promising alternative to
graphene and silicon in various scientific
applications.
3. Bello et.al Recent advances on the prepara- This mini-review explores the potential of
tion and electrochemical analysis of molybdenum sulfide (MoS2) in superca-
MoS2-based materials for superca- pacitors, emphasizing the impact of wet-
pacitor applications chemical preparation methods and com-
posite substrates on enhancing electro-
chemical performance.
4. Haipeng and Yi et.al Hierarchical three-dimensional This paper presents a novel hydrother-
MoS2/GO hybrid nanostructures mal synthesis method to create MoS2/GO
for triethylamine-sensing appli- nanocomposites with a unique 3D mi-
cations with high sensitivity and crostructure.
selectivity

Table 1: Literature Review

MINI 2023-24 Department of ECE, VRSEC 1

3 Proposed Methodology
This project on the structural analysis and material characteristics of graphene, MoS2, and trimethylamine involves a
comprehensive methodology integrating theoretical frameworks and computational simulations. Initially, an extensive
review of literature will be conducted to gather insights into the structural properties and material characteristics of each
component. This literature review will inform the selection of appropriate parameters and methodologies for subsequent
analysis. Subsequently, using Material Studio software, molecular structures of graphene, MoS2, and trimethylamine
will be constructed with precise attention to detail, ensuring accurate replication of atomic arrangements and bond con-
figurations based on available literature and computational models. Computational simulations will then be performed
to analyze the individual material properties, encompassing structural stability, mechanical behavior, electronic proper-
ties, and chemical reactivity. These simulations will involve employing advanced computational methods such as density
functional theory (DFT) or molecular dynamics (MD) to gain deeper insights into the behavior of each material layer
independently.
Following the analysis of individual material properties, the molecular structures of graphene, MoS2, and trimethy-
lamine will be integrated within the Material Studio environment to create a combined system. This integration will
facilitate the study of interactions between the layers and provide valuable insights into the combined behavior of the
composite material. Special attention will be given to understanding the influence of each component on the overall
structure and properties of the composite system. Computational simulations will be conducted to explore various aspects
of the combined material, including interlayer interactions, electronic band structures, charge transfer phenomena, and
chemical reactions.
The methodology also entails rigorous data analysis and interpretation, involving the extraction of relevant information
from simulation results and the comparison of findings with experimental observations and theoretical predictions. The
interpretation of results will be guided by established principles of materials science and chemistry, with a focus on
elucidating the underlying mechanisms governing the behavior of the composite material. The project will culminate in the
documentation of research findings in a comprehensive report or thesis, presenting the methodology, results, conclusions,
and potential implications for further research and practical applications. Additionally, the research outcomes may be
disseminated through presentations at conferences or publications in scientific journals to contribute to the advancement
of knowledge in the field of materials science and engineering.

4 Current Status of Work

As of now, the project has advanced to the stage of computational simulations. These simulations have successfully
examined the individual properties of graphene, MoS2, and trimethylamine. Additionally, the integration of molecular
structures has enabled the study of interactions between the layers, providing insights into combined material charac-
teristics. Ongoing efforts involve analyzing interlayer interactions and chemical reactions within the composite system.
Next steps include data analysis, interpretation, and the preparation of a comprehensive report or thesis documenting the
research findings.

References
[1]W. Ahmad, Z. Ullah, N. I. Sonil, and K. Khan, ”Introduction, production, characterization and applications of defects
in graphene,” Journal of Materials Science: Materials in Electronics, vol. 32, no. 15, pp. 19991-20030, 2021.
[2] V. Skákalová and A. B. Kaiser, Graphene: properties, preparation, characterization and applications. Woodhead
Publishing, 2021.
[3] V. P. Kumar and D. K. Panda, ”Next generation 2D material molybdenum disulfide (MoS2): properties, applications
and challenges,” ECS Journal of Solid State Science and Technology, vol. 11, no. 3, p. 033012, 2022.
[4] I. T. Bello, A. O. Oladipo, O. Adedokun, and S. M. Dhlamini, ”Recent advances on the preparation and electrochemical
analysis of MoS2-based materials for supercapacitor applications: A mini-review,” Materials Today Communications, vol.
25, p. 101664, 2020.
[5] B. K. Balachandar et al., ”Spray pyrolysis deposited CdO: Al films for trimethylamine sensing application,” Materials
Science in Semiconductor Processing, vol. 105, p. 104753, 2020.
[6] N. Dogra, S. S. Kushvaha, and S. Sharma, ”Phase-dependent dual discrimination of MoSe2/MoO3 composites toward
N, N-dimethylformamide and triethylamine at room temperature,” ACS sensors, vol. 8, no. 8, pp. 3146-3157, 2023.
[7] X. Hou et al., ”Hierarchical three-dimensional MoS2/GO hybrid nanostructures for triethylamine-sensing applications
with high sensitivity and selectivity,” Sensors and Actuators B: Chemical, vol. 317, p. 128236, 2020.

MINI 2023-24 Department of ECE, VRSEC 2