Sikander Azam

• PhD
• Professor (Assistant) at RIPHAH INTERNATIONAL UNIVERSITY SECTOR I-14 Campus Hajj Complex ISLAMABAD Punjab, Pakistan.

This study uses the density functional theory (DFT) approach with GGA-PBE to assess the effect of substituting alkali metals in Rb$_{2}$CaH and Cs-doped Rb$_{2}$CaH$_{4}$ on their hydrogen storage potential. To address the challenges associated with predicting accurate electronic properties in materials containing heavier elements such as cesium, s...

Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily. This study presents a systematic analysis of pristine and doped Nb3O7(OH) based on recent developments in related...

This study examines the properties of indium-based thermodynamically delafossites, namely XInO2 (where X = Na, K), in their trigonal phase using GGA and mBJ techniques inside the DFT framework. It proves that these materials have an apparent bandgap that is indirect. The bandgap for NaInO2 is 1.90 (GGA-PBE), 3.98 (mBJ), and 1.80 (GGA-PBE), 3.69 (mB...

Nb3O2(OH) has emerged as a highly attractive photocatalyst based on its chemical stability, energetic band positions, and large active lattice sites. Compared to other various photocatalytic semiconductors, it can be synthesized easily. This study presents a systematic analysis of pristine and doped Nb3O7(OH) based on recent developments in related...

In this work, the density functional theory (DFT) calculations in wien2k code to investigate the effect of (Titanium) Ti doping (25% and 50%) in ZrO2 is utilized. The negative values of the Ef, i.e., −2.14, −3.42 and −2.31 as well as energy versus volume curves show the stability of pure, 25% and 50% doped ZrO2. From band structure and density of s...

The thermoelectric, magneto-optic, and electronic characteristics of the materials Ba2GdXO6 (X = Nb, & U) have been computed, using first principles investigations. The GGA + U potential approximation is used to predict the ground state characteristics of the materials. The materials are found to have a stable crystallographic structure by obtainin...

We conducted a comprehensive study using DFT simulations of band structures and semi-classical Boltzmann transport equations to investigate the optoelectronic and transport properties of both pure and metal-doped antimony trisulfide (Sb2S3) crystals. To optimize the material’s performance, the doping process and associated technological parameters...

Excellent thermal and chemical stability is a natural result of silicates’ rigid structural design. Due to these factors, silicate-based photonic materials have been thoroughly studied. Modern optoelectronic devices rely primarily on the optical and electrical properties of semiconductors. In this research work, using first-principles calculations...

The advancements in materials engineering for clean energy and greenhouse gas reduction has attracted global attention. Furthermore, the distinct electrical and optical properties of ternary chalcogenides are critical for their application in solar energy conversion. In this study, the electronic, optical, thermodynamic, and thermoelectric transpor...

With exceptional opto-electronic properties, BaMgSiO4 (BMS) is a valuable candidate for inorganic photochromatic materials. The host matrix BMS’s applications in high density optical memory, smart windows, photo switches, and LEDs have drawn the interest of researchers all over the world. So, the WIEN2k Package was employed to compute the optoelect...

The optoelectronic properties of doped BaSiO3-based semiconductors play a very significant role in modern optoelectronic devices. We provide key insights into their versatility and potential in developing technologies by analyzing their structural, electrical, elastic, optical and thermoelectric properties using Wien2k software and GGA + U method....

Noble metals such as gold (Au), zinc (Zn), and iron (Fe) are highly significant in both fundamental and technological contexts owing to their applications in optoelectronics, light-emitting devices, photovoltaics, nanotechnology, batteries, and thermal barrier coatings.

The growing material for optoelectronics, thermoelectric and renewable energy applications includes Ge1−xBixTe (x = 12% and 24%). So, by using DFT and WEIN2k code, we calculated the electronic, optical and also thermoelectric properties of Ge1−xBixTe (x = 12% and 24%). In GGA and GGA + SO, the band structures are studied which shows metallic nature...

BMS (BaMgSiO4) is a promising candidate for inorganic photochromatic materials with excellent opto-electronic properties. Because of its applications in high density optical memory and LEDs, the host matrix BMS has piqued the interest of academics all over the world. In this study, the generalized gradient (GGA and GGA + U) approximations were used...

This study investigates the alterations in structural, electronic, and optical characteristics of ZnSe 1− x In x ( x = 0%, 12.5%, 25%) employing the framework of density functional theory (DFT), utilizing generalized gradient approximation (GGA) in conjunction with the full‐potential linearized augmented plane wave (FP‐LAPW) approach. The findings...

Cubic Li2SnS3 emerges as a noteworthy ionic conductor and a viable electrode material for lithium secondary batteries. Its application extends to solar cell technologies, owing to its commendable optoelectronic properties and high-power conversion efficiency. In this study, we present density functional theory (DFT)-based first principles calculati...

CeO2 thin film-based devices have become hot favorite candidates for researchers due to the outstanding characteristics of ceria such as memory storage materials, high oxygen storage capacity, excellent chemical and thermal stability, high transparency in visible region and highly tunable energy band structures. Developing suitable materials for in...

The structure and the optical properties of the tridymite green color phosphor BaMgSiO4 :Eu are systematically examined. Due to the differing ion radii of Eu³⁺, Mg²⁺, Si⁴⁺, and the three different Ba ²⁺ sites in the crystal lattice, dopants can only replace the Ba²⁺ sites because the other sites are insufficiently large to hold the massive Eu³⁺. Ba...

Aims To conduct a definitive multicentre comparison of digital pathology (DP) with light microscopy (LM) for reporting histopathology slides including breast and bowel cancer screening samples. Methods A total of 2024 cases (608 breast, 607 GI, 609 skin, 200 renal) were studied, including 207 breast and 250 bowel cancer screening samples. Cases we...

This study aimed to comprehensively investigate the optoelectronic and magnetic properties of Mo, Zn/LiNbO 3 (1 1 1) material. The primary objectives were to understand the potential for manipulating the material's magnetism and to elucidate the origin of spin-polarized states and magnetic moments, particularly with respect to the unpaired d orbita...

Research on thorium and uranium phosphides/silicides has attracted tremendous scientific and technological interest on the basic and applied prospects. This owes mainly to their enhanced melting temperature, large density, neutron abundance, and enhanced thermoelectric performance. Herein, we report on the density functional theory (DFT)-based quan...

We have conducted a research study utilizing DFT simulations of band structures and Boltzmann transport kinetics equations that are semi-classical to investigate the optoelectronic and transport characteristics of both parental and metal-doped antimony trisulfide crystals. It is crucial to optimize the doping process and related technological param...

This study employs density functional theory (DFT) calculations to investigate the impact of tantalum (Ta) doping in ZnSnO 3 to investigate the electronic and optoelectronic properties. ZnSnO 3 is a promising semiconductor material with a wide bandgap and visible light transparency, making it suitable for optoelectronic applications. However, its l...

This book chapter provides a comprehensive overview of organic thermoelectric materials and their potential applications. Organic materials have recently emerged as promising candidates for thermoelectric devices due to their unique combination of electrical conductivity and thermal properties. The chapter begins by discussing the fundamental princ...

Gadolinium Vanadate (GdVO 4) is a luminescent material widely utilized in the production of blue LEDs, owing to its adjustable optical characteristics. By employing density functional theory (DFT) and the EVGGA method, we investigated the impact of doping on the structural, electrical, and optical properties of GdVO 4 , focusing on Bi, Tb, and Yb d...

The development of a thin film titanium dioxide (TiO2) depends on an understanding of complex electronic structure and charge transport properties. The utilization of simulation studies will help us understand the complicated system at the atomic level. Here, utilizing Hubbard's modified first-principles density functional theory (DFT + U), a theor...

To understand the electronic structure and optical properties of Zn 2 SnO 4 and Eu‐doped compounds, we utilized the full potential linearized augmented plane wave method with the generalized gradient approximation (GGA). To analyze the electronic, optical, and thermoelectric properties of Eu‐doped Zn 2 SnO 4 , we implemented the GGA‐PBE + U method...

Bidentate Schiff bases (I1–I9) are synthesized by condensation between substituted anilines, benzothiazoles, and 2-hydroxy aro�matic aldehydes. The Zn(II) derivatives (1–9) are prepared by reacting the respective ligand and zinc acetate dihydrate in a 2:1 mole ratio in dry methanol using triethylamine as a base. They are characterized by FTIR, NMR,...

Rare earth metals and actinides-based materials gained immense attention of scientists and technologists owing to their fascinating fundamental and applied prospects. These are large density, neutron abundance, enhanced melting temperature and thermal stability which enhance their thermal performance. Herein, we report on the low temperature-enhanc...

By employing first-principles calculations, we comprehensively investigate the magnetic and optoelectronic characteristics of pristine Cs2NaAlF6 (CNAF) double perovskites, as well as their behavior upon doping with transition metals Cr(Mn) at the Na-site. Our simulations employ the Wien2k code’s full-potential linearized augmented plane-wave (FPLAP...

Over the last few decades, despite significant advancements in oxide-based ReRAM (resistive random-access memory) devices, science and technology have faced many obstacles, notably, those relating to data, conducting filament rupture and device uniformity issues. The density functional theory technique based on the first-principles calculations is...

We presents our analysis on structural electronic and optical properties of TlX and TlMX2 (M =In, Ga; X = Te, Se, S) compound, by first principle density functional theory (DFT).These chalcogenide have a place with a group of the low-dimensionals semiconductors having chains or layered design. They are of critical interested as a result of, their e...

Two-dimensional (2D) van der Waals (vdW) heterostructured transition metal dichalcogenides (TMDs) open up new possibilities for a wide range of optoelectronic applications. Interlayer couplings are responsible for several fascinating physics phenomena, which are in addition to the multifunctionalities that have been discovered in the field of optoe...

Spinel oxides have attracted huge attention from researchers owing to their fundamental potential and applied prospects. In particular, it is highly desirable to enhance simultaneously the transparent and conducting nature of spinel oxides for many device applications such as display screens. To achieve the task, we report a comparative analysis on...

Emerging materials for optoelectronic and sustainable energy applications include chalcogenide materials. Therefore, using density functional theory and WIEN2k code, we investigated the electrical and optical properties of Ba2MLnSe5 (M = Ga, In; Ln = Y, Nd, Sm, Gd, Dy, Er). In GGA + U approximation, the band gaps for Ba2MLnSe5 (M = Ga, In; Ln = Y,...

Metallic materials attracted much attention in the field of optoelectronics for several applications such as infrared radiation detection. In present study, electronic, optical and thermoelectric spectra of Sm and Ce co doped Bi 2 Te 3 materials have been studied using density functional theory (DFT) calculations. Electronic study of the studied ma...

CdS is a potential candidate for material in optoelectronic applications. The magnetic, electronic and optical properties of Ag- doped and Co -codoped CdS were calculated using full potential linear augmented plane wave (FP-LAPW) based on popular density – functional theory (DFT). The band gap and density of states for Ag -doped and Cocodoped CdS h...

The optical properties, electronic charge density, electronic structure of the new layered selenides materials, BaGdCuSe3, CsUCuSe3, CsZrCuSe3, and CsGdZnSe3 compounds have been calculated by using the full potential and linear augmented plane wave (FP‐LAPW) methods as applied in the WIEN2k package, which is based on the density functional theory....

Rare-earth zirconate pyrochlores (RE2Zr2O7) are of much fundamental and technological interest as optoelectronic, scintillator and thermal barrier coating materials. For the first time, we report the detailed optoelectronic properties of rare-earth zirconates Nd2Zr2O7 in both, i.e., for spin up and spin down states, via the use of first-principles...

Modulating the electrical and photo-electrical properties is essential to enlighten the potential application in the case of field-effect transistors and other electronic devices. Molybdenum ditelluride (MoTe2), which has a limited energy gap and shows spin-orbit coupling, has piqued curiosity among two-dimensional (2D) transition metal dichalcogen...

Proposal of hydrogen production as an alternative energy source via water dissociation is one of the possible ways forward to cope with the challenge of continuous decline of conventional energy sources and its environmental hazards. Besides, in this regard, low-cost photocatalyst with improved energy efficiency is highly desirable. On the other ha...

With a purpose to look for valuable material in optoelectronic industries that have many applications in optical properties at low cost, we have explored ternary chalcogenides. NbCu3Q4 (Q= S, Se) crystals have caused enhanced interest due to their potential as transparent materials. We used the state of art of density functional theory based on HSE...

The crystalline metal chalcogenides materials have got great attraction due to their narrow bandgap materials for renewable energy applications. In the present work, we have broadly explored the optoelectronic and thermoelectric properties of Tl2Hg3X4(X = S, Se, Te) using first-principle calculations. The Tl2Hg3S4, Tl2Hg3Se4, and Tl2Hg3Te4 have a m...

Role of half-metallic ferromagnetic spinels is of great interest in spintronic and optoelectronic energy-efficient devices. In this work, we report a systematic investigation on the structural, electronic, optical and magnetic properties for un-doped and V-doped magnetic spinels MnTi2O4. In particular, we investigated the role of V-doping on the el...

Herein, we report on the impact of Zn doping on electronic and optical properties of manganese di-chromium oxide spinel MnCr 2 O 4 via Mn 0.5 Zn 0.5 Cr 2 O 4 doping scheme. For the quantum computational analysis on the targeted properties, we employed first-principles density functional theory approach within full-potential linearized augmented pla...