Structural, Electronic and Thermoelectric Properties of
HfGeP3H Monolayer
M.Phil. Physics
SADAM ULLAH SHAH
Student ID 18NHU00790
Supervisor
Dr. Abdul Jalil
Assistant Professor, Department of Physics
AIOU, Islamabad
Department of Physics
Allama Iqbal Open University, Islamabad
(2024)
S.No. STAGE DATE SIGNATURE
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Department of Physics, Allama (Supervisor)
Iqbal Open University.
For necessary action please
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TABLE OF CONTENTS
Contents Page No.
1. INTRODUCTION 2
2. S T A T E M E N T OF PROBLEM 7
3. A I M S A N D OBJECTIVES 8
4. SIGNIFICANCE 9
5. DELIMITATIONS 10
6. R E S E A R C H METHODOLOGY 11
7. REFERENCES 14
Introduction
The discovery of new 2D materials has become a promising field of study for material scientists due to
their prospects in technological applications, such as energy conversion, electronics, and
thermoelectricity. Among them, heterostructures and monolayers with transition metals and
semiconductors have gained much attention. The material HfGeP₃H monolayers have been quite
promising for potential applications in its structural, electronic, and thermoelectric properties that may
be important for the application of nanoelectronics, thermoelectric energy harvesting, and energy-
efficient devices in the future.
Structural Properties
The structural stability of a material is crucial in its practical application. In the case of 2D materials, in
particular, a concern is frequently raised about the mechanical integrity of the monolayer. HfGeP₃H
monolayers are part of the class of transition metal phosphorus compounds, while their structure, in
turn, is composed of a hybridized framework of elements such as Hf, Ge, P, and H. Similar to other 2D
materials like graphene and transition metal dichalcogenides (TMDs), these monolayers have excellent
mechanical properties, including high tensile strength, elasticity, and flexibility.
The latest investigations on HfGeP₃H show it to be stable as a monolayer at room temperature and with
low formation energy, thus suitable for synthesis experiments. The presence of hydrogen atoms in the
structure enhances the stability of the material and opens a possibility to tune electronic and optical
properties through functionalization (Li et al., 2020).
In addition, the electronic structure was found to be stable, depending on its thickness, an important
characteristic for its integration into future electronic and thermoelectric devices (Zhao et al., 2021.
Electronic Properties
Practical application is certainly possible with such material, provided its structural stability, especially in
the case of 2D materials, which their mechanical integrity turns out to be a concern at the monolayer
level. HfGeP₃H represents a class of materials based on transition metal phosphorus compounds, which
in structure, come from a hybridized framework of hafnium (Hf), germanium (Ge), phosphorus (P), and
hydrogen (H). Similar to other 2D materials, like graphene and transition metal dichalcogenides (TMDs),
these monolayers possess exceptional mechanical properties: high tensile strength, elasticity, and
flexibility.
The most recent studies on HfGeP₃H have shown that it is stable as a monolayer at room temperature
with a low formation energy, which makes it suitable for synthesis experiments. The inclusion of
hydrogen atoms within the structure makes the material more stable and gives an opportunity for the
tuning of electronic and optical properties through functionalization (Li et al., 2020).
It also exhibits a stable electronic structure with its thickness-dependent behavior, an essential
characteristic for the integration into future electronic and thermoelectric devices (Zhao et al., 2021).
Thermoelectric Properties
Due to reduced dimensionality, these monolayers provide considerable enhancements of the Seebeck
coefficient and reduction in thermal conductivity.
HfGeP3H monolayers have excellent promise as thermoelectric materials, with favorable electronic and
thermal properties. First-principal calculations have suggested that the monolayer possesses a high
Seebeck coefficient in addition to modest electrical conductivity, which is very suitable for
thermoelectric applications (Zhao et al., 2020).
The low thermal conductivity of HfGeP3H is also desirable to achieve a high ZTZT, because this reduces
the heat loss through the thermoelectric conversion process.
According to recent studies revealed that the carrier concentration of HfGeP3H could be tuned by
doping or external strain to enhance the thermoelectric performance. External strain has also been
reported to increase the power factor of HfGeP3H, which makes it a material of interest in low-
temperature thermoelectric applications by Yang et al. (2021).
Literature Review
For a few years, there have been significant efforts focused on the properties of various 2D materials,
particularly concerning their potential use in energy-related applications. Such attention has drawn much
interest to one family of compounds: transition metal phosphorus compounds with tunable electronic,
optical, and thermoelectric properties. Specifically, monolayers based on hafnium, germanium, and
phosphorus, such as HfGeP3H, have raised significant attention because of their structural stability and
moderate bandgap, along with the potential for further enhancement in thermoelectric properties (Liet
al., 2020; Zhao et al., 2021).
Researchers have reported detailed mechanical and electronic properties of HfGeP3H to be adapted for
flexible electronics and carried out in-depth research on the thermoelectric properties of HfGeP3H, and
it was established that it has low thermal conductivity as one of the key features for improving the
efficiency of thermoelectricity. Li et al. (2020)
More importantly, it illustrated through the experiment that through strain engineering and doping
techniques, it provides the prospect for better performance in thermoelectric properties of HfGeP3H.
Yang et al. (2021).
Besides their thermoelectric potential, HfGeP3H monolayers have become promising materials for field-
effect transistors and optoelectronics since they present a moderate bandgap and high charge mobility,
some strengths over traditional semiconductors (Chen et al., 2019; Wang et al., 2021).
Thus, based on all these qualities, HfGeP3H monolayers are bound to be promising material explored for
several different types of future applications, especially concerning energy harvesting and flexible
electronics.
Statement of Problem
The thermoelectric potential of HfGeP₃H monolayer remains unsolved, with limited research on its
structural, electronic, and thermoelectric properties. while, its stability, electronic behavior, and
thermoelectric output, including the figure of merit (ZT), further investigation to assess its viability for
more efficient energy conversion.
3. Aims and Objectives
To investigate the structural, electronic and thermoelectric properties of HfGeP₃H monolayer for energy
conversion and its application.
1. Enhance the structural geometry using DFT.
2. Examine the electronic band structure and density of state (DOS).
3. Finding the Seebeck coefficient, electrical, and thermal conductivity.
4. Determine the figure of merit (ZT) for thermoelectric presentation.
5. Overview the effects of strain and defects on properties.
4. Importance
Importance of research will give comprehension and fundamental propertiesofHfGeP3H monolayers,
which can help to find out the new next-generation thermoelectric materials. The electronic and
thermoelectric properties will guide to analyze this material for energy systematic devices
Further, this study will be able to give insight into how doping and strain modification strategies can
improve its performance, ultimately assisting in the design of more effective materials for sustainable
energy conversion and storage technologies.
5. Delimitations
This research focused on the theoretical investigation of HfGeP₃H monolayers through the help of first-
principles calculations, which is under the influence of Density Functional Theory (DFT). The following
delimitations are recognized:
1. Material Scope: Only properties of the HfGeP₃H monolayer are analyzed, and all other related 2D
materials excluded from the scope of the study.
2. Computational Focus: The study only focuses on theoretical simulations; no experimental validation is
provided. The.
3. Modification Strategies: Research of doping and strain engineering was conducted on chosen selected
elements of materials, as well as strain conditions.
4. Temperature Dependence: Such studies do not have temperature-induced dependencies on
properties.
5. Scale: These studies conducted are at monolayer; their extension did not reach in order to study some
specific properties found at the case of bulk.
6. Research Methodology
(Density Functional Theory)
The present study applies Density Functional Theory (DFT), a quantum mechanical modeling approach,
to investigate the structural, electronic, and thermoelectric properties of HfGeP3H monolayers. DFT
offers a well-founded and efficient framework for the description of basic interactions and properties of
materials at the atomic and electronic level. The methodology is outlined below.
1. Material Modeling:
* The HfGeP3H monolayer will be modeled using optimized crystal structures from the Materials Project
or experimental data if available. The initial structure will be relaxed to minimize energy.
2. Structural Calculations:
* Lattice parameters and atomic positions will be optimized using GGA to ensure the stability of the
material.
* Mechanical properties such as Young's modulus, Poisson's ratio, and tensile strength will be computed.
3. Electronic Structure:
* The electronic band structure, DOS, and charge density distribution will be calculated using the GGA
functional to investigate the semiconducting nature of the material and its charge transport properties.
* The electronic properties, such as bandgap, conduction, and valence band analysis, will be evaluated.
4. Thermoelectric Properties:
* The See beck coefficient, electrical conductivity, and thermal conductivity will be calculated to assess
the thermoelectric efficiency of the monolayer.
* The figure of merit ZTZT will be calculated to assess the feasibility of HfGeP3H for thermoelectric
application.
* The influence of doping and strain will be investigated by varying the atomic concentration and
applying external strain to the material.
5. Computational Tools:
* DFT calculations will be carried out using VASP (Vienna Ab-initio Simulation Package) or Quantum
ESPRESSO, which uses a plane-wave basis set and pseudopotentials.
* The PAW method will be used to model interactions of electrons with atomic cores for improved
accuracy in electronic structure calculations.
6. Validation:
* The results will be cross-validated with existing experimental data or previous DFT studies to ensure
the reliability of the findings.
This computational methodology will provide a detailed understanding of the structural stability,
electronic properties, and thermoelectric performance of HfGeP₃H monolayers, facilitating their
potential application in advanced materials for electronic and energy harvesting technologies.
References
* Chen, H., Liu, J., & Wang, X. (2019). Electronic and optical properties of HfGeP₃H monolayer: A
theoretical study. Journal of Materials Science, 54(2), 1321-1329.
* Li, Z., Xie, X., & Zhou, J. (2020). Mechanical properties and stability of HfGeP₃H monolayers: A first-
principles study. Computational Materials Science, 174, 109575.
* Wang, Y., Liu, M., & Zhang, X. (2021). Tuning electronic properties of HfGeP₃H monolayers through
doping and strain. Journal of Applied Physics, 129(1), 013701.
* Yang, X., Sun, Z., & Zhang, Y. (2021). Enhanced thermoelectric properties of HfGeP₃H monolayers
through doping and strain engineering. Journal of Materials Chemistry A, 9(8), 4791-4799.
* Zhao, Y., Liu, C., & Li, H. (2020). Thermoelectric properties of HfGeP₃H monolayer: A first-principles
study. Journal of Applied Physics, 127(5), 055104.
