First-Principles Study of TiS₂ and TaS₂ 2D
Monolayers for Optoelectronic Applications
• SHAHID HASSAN SUPERVISOR
• Reg. No. 0000534620 Dr. Zulfiqar Ali Shah
• M. Phil Physics
Assistant professor
Department of Physics
Allama Iqbal Open University, Islamabad.
OUTLINES
Introduction
Literature Review
Statement of Problem
Applications
Aim and Objectives
Research Methodology
INTRODUCTION
Two-dimensional (2D) materials are crystalline substances with a
thickness of only one or a few atomic layers.
These materials are characterized by their planar structure, where atoms
are arranged in a two-dimensional lattice, offering unique physical,
chemical, electronic, and optical properties distinct from their bulk
counterparts.
Introduction
Two-dimensional (2D) titanium disulfide (TiS₂) and tantalum disulfide (TaS₂)
monolayers are promising materials for optoelectronic applications due to their unique
electronic and optical properties.
These materials, belonging to the transition metal dichalcogenide (TMD) family,
exhibit a direct bandgap and strong light-matter interactions, making them suitable for
devices like photodetectors, solar cells, and light-emitting diodes.
Both TiS₂ and TaS₂ monolayers possess a direct bandgap, which is crucial for
efficient light absorption and emission.
Their unique electronic structure and atomic thickness lead to strong interactions with
light, enabling efficient photon absorption and conversion.
THE
CRYSTAL
STRUCTUR
E OF TIS₂
LITERATURE REVIEW
Wang et al. (2022),This work uses first-principles calculations to explore the atomic, electronic, and
catalytic properties of monolayer TaS₂, including how defects influence its performance, which is
relevant for optoelectronic and catalytic applications
Lee et al. (2023)Optoelectronic Devices Based on Atomically Thin Transition Metal Dichalcogenides."
This review covers the optoelectronic properties and device applications of 2D TMDs, including TiS₂
and TaS₂, summarizing first-principles insights and experimental advances.
He et al. (2024),This recent DFT study (2024) systematically investigates the optoelectronic properties
of monolayer TiS₂, reporting band gaps, density of states, and light absorption, directly addressing its
potential in optoelectronics.
Liu et al. (2024) showed that the field-induced bandgap modification directly affects the optical
transition energies, leading to a redshift or blueshift in the absorption peaks of TiS₂ (Titanium
disulfide).
SIGNIFICANCE
Application
ENHANCEMENT OF HIGH-FREQUENCY ELECTRONICS
IMPROVEMENT IN OPTOELECTRONIC DEVICES
INCREASED DEVICE STABILITY AND LONGEVITY
ADVANCES IN PHOTOVOLTAIC APPLICATIONS
Advantages TiS₂ and TaS₂
2D Monolayers
strong intralayer covalent bonding
weak interlayer van der Waals bonding that gives them superior
electrical, optical, and mechanical properties.
high carrier mobilities, superconductivity, mechanical
flexibility, good thermal conductivity, as well as high optical
and UV adsorption.
STATEMENT OF THE PROBLEM
We computationally investigate the effect of electric fields on the different properties of
TiS₂ and TaS₂ for electronic and optoelectronic applications.
In structural properties this study will assist any structural modifications or degradation
that may occur in TiS₂ and TaS₂ under high electric fields, which can affect material
stability and lifespan in devices.
While in optical properties, it will explore the impact of electric fields on TiS₂ and TaS₂
optical absorption and emission spectra, reflectivity, dielectric constant and refractive
index as well.
AIM AND OBJECTIVES
• Aim: To investigate their fundamental structural, electronic, and optical properties of
First-principles study on TiS₂ and TaS₂ 2D monolayers for optoelectronic applications
using density functional theory (DFT) and related computational methods.
• Objectives:
Understanding the electronic band structure and bandgap nature of TiS₂ and TaS₂
monolayers, which have vital role to performing optoelectronic devices.
Exploring the stability and phase characteristics of these monolayers to assess
their feasibility for device-integration.
Evaluating their optical absorption and photo response properties to investigate
the suitability for photodetectors, solar cells, and other optoelectronic components.
Research Methodology
RESEARCH METHODOLOGY
• We will use Kohn Sham Density Functional Theory (DFT)
• With full Potential linearized augmented plane wave method and (GGA)
Generalized Gradient Approximation ( Zhang, Cheng et al. 2018).
• Kohan Sham DFT is more appropriate for estimating the electronic, structural,
elastic, and optical properties of the compounds.
• Kohn Sham DFT can be utilized for one electron formation in the system of
abundant (N) interacting electrons using appropriate external potential (Berri 2016).
WHY DENSITY FUNCTIONAL THEORY ?
The calculation of physical and chemical properties of multi- particle systems (atoms,
molecules or solids) require the exact determination of electronic structure and total
energy of these systems.
Schrödinger equation successfully explains the electronic structure of simple systems and
numerically exact solutions are found for small no. of atoms and molecules.
This n-electron problem was solved when Kohn and Sham in 1965 formulated a theory
concerning 3-dimensional electron density and energy functionals.
Electron density n(r) plays central role instead of wave function ψ(r). The problem of
many-interacting particles system in static potential is reduced to non-interacting single
particle system in an effective potential.
THE FUNDAMENTAL PILLARS OF DFT
First Hohenberg Kohn (HK) theorem: The ground-state energy is a
unique functional of the electron density n(r).
This theorem provides one to one mapping between ground state wave function and ground state charge
density.
The ground state charge density can uniquely describe all the ground state properties of system.
The fundamental concept behind density functional theory is that charge density (3-Dimensional) can
correctly describe the ground state of N-particle instead of using a wave function (3N-Dimensional).
SECOND HOHENBERG KOHN (HK) THEOREM: THE ELECTRON DENSITY THAT
MINIMIZES THE ENERGY OF THE OVERALL FUNCTIONAL IS THE TRUE ELECTRON
DENSITY.
If the true functional form of energy in terms of density gets known, then one could vary the electron
density until the energy from the functional is minimized, giving us required ground state density.
This is essentially a variational principle and is used in practice with approximate forms of the
functional.
The simplest possible choice of a functional can be a constant electron density all over the space.
REFERENCES
First-Principles Study of the Atomic Structures and Catalytic Properties of Monolayer TaS2 with Intrinsic
Defects https://pubs.acs.org/doi/abs/10.1021/acs.jpcc.1c01667
Strain-induced semimetal-to-semiconductor transition and indirect-to-direct band gap transition in
monolayer 1T-TiS2 https://citeseerx.ist.psu.edu/document?
repid=rep1&type=pdf&doi=3e0a448c381212c9cc705eccfb4d7a7cfb4d8603
Exploring the applications of $\mathrm{Sc}$X$\mathrm{I}$ (X$\phantom{\rule{0.1em}{0ex}}$= $\
mathrm{S}$, $\mathrm{Se}$, $\mathrm{Te}$) monolayers for microelectronic nanodevices and
photoelectric sensors https://journals.aps.org/prapplied/abstract/10.1103/PhysRevApplied.21.054053
A first-principles study: single-layer TiS2 modified by non-metal doping - PubMed
https://pubmed.ncbi.nlm.nih.gov/36456710/
Thanks
