First principles study of electronic and optical properties of orthorhombic molybdenum trioxide(MoO3)
Amir Saeed, M. Phil Physics, 2015-2017 Supervised by Dr. Naveed Ahmad
First principles study of electronic and optical properties of orthorhombic molybdenum trioxide(MoO3) / Amir Saeed - Lahore : Division of Science & Technology, University of Education, 2018 - xiv, 78 p. CD
In the present work, we have investigated the electronic and optical properties of
orthorhombic Molybdenum Trioxide (MoO3) with the help of first principles
calculation based on Density Function Theory (DFT). Molybdenum Trioxide (MoO3) is a
transition metal oxide, Owing to layered structure; it is getting attention for different
applications in the fields like electrochromic display devices, OLEDs (Organic Light
Emitting Diodes) and Lithium Ion Batteries. CASTEP code is used for the theoretical
study of electronic and optical properties of orthorhombic Molybdenum Trioxide
(MoO3). Ultra-soft Pseudopotential calculations are considered with six types of
exchange correlation functionals as incorporated in Local Density Approximation (LDA)
and Generalized Gradient Approximation (GGA). Electronic properties like band gap
structure, Partial Density of State (PDOS) and optical properties Dielectric Function,
Refractive Index and Absorption Coefficient of optimized structure are calculated.
Indirect Band gap of MoO3 is calculated by GGA-RPBE functional (Eg = 1.98 eV) shows
some agreement with experimental value (3.03 eV). PDOS of MoO3 revealed the major
contribution of p-orbital of oxygen and d-orbital of molybdenum in formation of valence
and conduction band of subjected crystal. Dielectric constant and refractive index of
MoO3 calculated by GGA-PRBE functional are 4 and 2 respectively. Our investigated
absorption spectrum infers that this material is not attractive for visible light absorption.
Keywords: MoO3, Density Functional Theory, Bandgap, DOS, Refractive Index,
Dielectric Constant.
hbk
Physics--Optical Properties--Orthorhombic Molybdenum Trioxide
530.4 / F5191
First principles study of electronic and optical properties of orthorhombic molybdenum trioxide(MoO3) / Amir Saeed - Lahore : Division of Science & Technology, University of Education, 2018 - xiv, 78 p. CD
In the present work, we have investigated the electronic and optical properties of
orthorhombic Molybdenum Trioxide (MoO3) with the help of first principles
calculation based on Density Function Theory (DFT). Molybdenum Trioxide (MoO3) is a
transition metal oxide, Owing to layered structure; it is getting attention for different
applications in the fields like electrochromic display devices, OLEDs (Organic Light
Emitting Diodes) and Lithium Ion Batteries. CASTEP code is used for the theoretical
study of electronic and optical properties of orthorhombic Molybdenum Trioxide
(MoO3). Ultra-soft Pseudopotential calculations are considered with six types of
exchange correlation functionals as incorporated in Local Density Approximation (LDA)
and Generalized Gradient Approximation (GGA). Electronic properties like band gap
structure, Partial Density of State (PDOS) and optical properties Dielectric Function,
Refractive Index and Absorption Coefficient of optimized structure are calculated.
Indirect Band gap of MoO3 is calculated by GGA-RPBE functional (Eg = 1.98 eV) shows
some agreement with experimental value (3.03 eV). PDOS of MoO3 revealed the major
contribution of p-orbital of oxygen and d-orbital of molybdenum in formation of valence
and conduction band of subjected crystal. Dielectric constant and refractive index of
MoO3 calculated by GGA-PRBE functional are 4 and 2 respectively. Our investigated
absorption spectrum infers that this material is not attractive for visible light absorption.
Keywords: MoO3, Density Functional Theory, Bandgap, DOS, Refractive Index,
Dielectric Constant.
hbk
Physics--Optical Properties--Orthorhombic Molybdenum Trioxide
530.4 / F5191
