KOHAT UNIVERSITY OF SCIENCE & TECHNOLOGY

Kohat 26000, Khyber Pakhtunkhwa, Pakistan. Ph # 0922-554563-554565

Department of Physics
Top Class Education in a Vibrant Environment driven by Research and Innovation

CERTIFICATE REGARDING INCORPORATION OF OBSERVATIONS OF THE ASRB

Observations raised by
ASRB in its 117th meeting Page
Scholar Name Research Title Action Taken
held on May 30, 2024 as No.
an agenda item No.6.2

Hamza THE 1. The introduction part Thank you for your 1

Mehmood COMPUTATIONAL needs elaboration for feedback. The
INVESTIGATION OF layman. modifications are
STRUCTURAL, performed according
ELECTRONIC AND to the suggestions.
OPTICAL 2. The objectives need to Objectives are 2
PROPERTIES OF LA- be rephrased. rephrased according to
DOPED AgNBO3 AND your valuable
ITS IMPACT ON THE suggestions.
CARRIER LIFETIME 3. As the work is The mentioned 2
theoretical in nature, wordings are replaced
the term with your suggested
‘characterizing’ should wordings. Than you.
be replaced with ‘to
investigate’ in objective
# 1.
4. The “methodology” Extensive revision of 2
part needs elaboration the methodology
section is performed.

Dr. Matiullah Khan

__________
Name & Signature of Supervisor

_____________________
Signature of the Head of Department
Date & Stamp
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Introduction

TiO2 has gathered significant attention in the photocatalysis since the discovery of the Honda-
Fujishima effect, which demonstrated its ability to initiate photochemical reactions when
exposed to UV light. This compound is widely known for its applications in environmental
purification, sterilization, and self-cleaning due to its photocatalytic properties. However, its
effectiveness indoors is limited because UV light, necessary for TiO 2 activation, is typically
weak or absent. To address this limitation, researchers have focused on enhancing TiO 2
photocatalytic performance under visible light, which is more prevalent indoors due to artificial
lighting. One promising approach involves developing new photocatalysts that are sensitive to
visible light. Complex oxides containing elements like Pb, Nb, Ag, and Bi have emerged as
candidates for this purpose. Examples include AgNbO 3 and PbBi2Nb2O9, which have shown
encouraging results in using visible light for photocatalytic applications. These advanced
materials represent significant advancements in expanding the scope of photocatalysis beyond
UV-dependent processes [1-2]. By utilizing the indoor lighting effectively, they offer potential for
efficient environmental applications such as air and water purification in indoor environments.
This research direction not only improves the practicality of photocatalysis but also enhances its
environmental impact by making it applicable under everyday indoor conditions.

Photocatalysts are a type of catalytic material that accelerates chemical reactions through the
[3]
absorption of light . These materials find applications in various fields, including water
splitting, photovoltaics, and photocatalysis, all of which are still under systematic study and hold
significant promise [4]. In particular, photocatalysts are essential for removing organic pollutants
from water, making them vital for environmental remediation efforts [5]. Oxide materials such as
silver niobates (AgNbO9, AgNb7O18) are especially valued for their unique ferroelectric properties.
These properties are attributed to the presence of octahedral niobium oxide (NbO 6) units within
their crystal structures. These octahedral structures play a crucial role in enhancing photocatalytic
efficiency by facilitating the separation of charge carriers, which is a key factor in improving the
[6]
overall performance of photocatalytic processes . The AgNbO3 structure, in particular, has
garnered significant interest due to its potential applications across a wide range of technologies.
It exhibits remarkable properties that make it suitable for use in piezoelectric and pyroelectric
devices, non-linear optical instruments, superconductors, photorefractive materials, microwave
communications, and microelectronics. These diverse applications underscore the versatility and
importance of AgNbO3 in advanced material science and engineering. Furthermore, the
introduction of doping elements can significantly alter the properties and enhance the
performance of silver niobates. The integration of transition metal doping, along with lanthanum
(La) doping in silver niobate (AgNbO3), highlights the specific properties and applications
enabled by each type of doping. Transition metal doping can improve electrical conductivity and
magnetic properties, while lanthanum doping is particularly noteworthy for its impact on the
optical properties of silver niobate. Lanthanum doping can modify the band gap and optical
absorption characteristics, thereby enhancing the material's suitability for various optoelectronic
applications.

In short, photocatalysts such as silver niobates represent a promising area of research with
significant potential for various technological applications. Their unique structural properties and
the ability to tailor their characteristics through doping make them an exciting focus for ongoing
scientific investigation and technological development Semiconductors, particularly La-doped A
g1− xLa x NbO3, have shown promising visible-light photosensitivity due to their modified
structural and electronic properties. The introduction of lanthanum (La) increases the cell volume
and reduces lattice distortion, as revealed by first principles calculations. This structural change
optimizes the distance between generated electron-hole pairs during photoluminescence.
Additionally, La doping shifts the 4D states closer to the Fermi level, enhancing electron
participation in reduction reactions. Consequently, these adjustments improve the
semiconductor's optical absorption and carrier dynamics, making it more effective for
applications like photoluminescence and photocatalysis.
 2

Objectives
The current study has the following objectives:

1. To investigate the structural and optical attributes of La-doped A g1− xLa x NbO3.
2. To investigate the carrier lifetime impact on the electronic band structure of La-doped A g1− x
La x NbO3.

METHODOLOGY

All density-functional theory (DFT) calculations will be conducted utilizing the CASTEP code.
This choice allows for accurate representation of electronic wave functions and interactions
within the material under study. The calculations will employ the Generalized Gradient
Approximation (GGA) for the exchange-correlation potential. Specifically, the Perdue-Burke-
Ernzerhof (PBE) functional will be used [7]. GGA functional like PBE approximate the varying
electron density throughout the material more realistically than simpler methods. To ensure
accurate results, convergence criteria are specified. The cutoff energy for the plane wave basis
set is set to 500 electron volts (eV), which determines the accuracy of the wave function
representation. Several convergence tolerances are defined. Convergence criterion is set to 1.0 ×
10-5 eV per atom, ensuring precision in the calculation of the system's total energy. Tolerance is
0.03 eV per Ångstrom (eV/Å), indicating the maximum allowed force on each atom during
structural optimization. Tolerance is 0.001 Å, controlling the maximum movement of atoms in
each optimization step. Tolerance is 0.05 GPa, ensuring minimal distortion or strain in the crystal
lattice. Brillouin zone integrations are performed using a Monkhorst-Pack grid. Specifically, a 3
× 8 × 4 grid of k-points is used for geometry optimization, electronic structure calculations, and
[8]
the evaluation of optical properties . This grid ensures accurate sampling of the reciprocal
space, which is crucial for correctly describing electronic states and properties. Due to the known
tendency of GGA-PBE functional to underestimate band gaps, the Heyd-Scuseria-Ernzerhof
(HSE06) hybrid functional will be employed for specific calculations. Hybrid functional
combines GGA with a fraction of Hartree-Fock exchange, providing more accurate predictions of
band structures and density of states, particularly for materials with intricate electronic properties
[9]
.
 3

Time Frame:

S.No Research Component Time Required

1 Literature review Three Months
2 Synopsis Two Months
3 Calculation/ Simulations Three Months
4 Thesis Writing Four Months

REFERENCES
[1] Fujishima, A., & Honda, K. (1972). Electrochemical photolysis of water at a
semiconductor electrode. Nature, 238(5358), 37-38.
[2] Hoffmann, Michael R., Scot T. Martin, Wonyong Choi, and Detlef W. Bahnemann.
"Environmental applications of semiconductor photo catalysis." Chemical reviews 95, no. 1 (1995):
69-96.
[3] Jiang, Longbo, Jinjuan Yang, Shaoyu Zhou, Hanbo Yu, Jie Liang, Wei Chu, Hui Li, Hou
Wang, Zhibin Wu, and Xingzhong Yuan. "Strategies to extend near-infrared light harvest of
polymer carbon nitride photocatalysts." Coordination Chemistry Reviews 439 (2021): 213947.
[4] Liu, XuanXuan, Chuanxiang Qin, Lei Cao, Yongyi Feng, Yanlin Huang, Lin Qin, and Hyo Jin
Seo. "A silver niobate photo catalyst AgNb7O18 with perovskite-like structure." Journal of Alloys
and Compounds 724 (2017): 381-388.
[5] Milman, V., K. Refson, S. J. Clark, C. J. Pickard, J. R. Yates, S-P. Gao, P. J. Hasnip, M. I. J.
Probert, A. Perlov, and M. D. Segall. "Electron and vibrational spectroscopies using DFT, plane
waves and pseudopotentials: CASTEP implementation." Journal of Molecular Structure:
THEOCHEM 954, no. 1-3 (2010): 22-35.
[6] Clark, S. J., and M. D. Segall. "CJ pickard, PJ Hasnip, MJ Probert, K. Refson, and
MC Payne." Z. Kristallogr 220 (2005): 567
[7] Gilat, G. "Analysis of methods for calculating spectral properties in solids." Journal of
Computational Physics 10, no. 3 (1972): 432-465.
[8] Heyd, Jochen, Gustavo E. Scuseria, and Matthias Ernzerhof. "Hybrid functionals based on
a screened Coulomb potential." The Journal of chemical physics 118, no. 18 (2003): 8207-
8215.
[9] Osterloh, Frank E. "Inorganic materials as catalysts for photochemical splitting
of water." Chemistry of Materials 20, no. 1 (2008): 35-54.