Amiruddin Shaari

Amiruddin Shaari
University of Technology Malaysia | UTM · Department of Physics

About

103
Publications
36,176
Reads
How we measure 'reads'
A 'read' is counted each time someone views a publication summary (such as the title, abstract, and list of authors), clicks on a figure, or views or downloads the full-text. Learn more
1,789
Citations
Additional affiliations
September 1990 - present
University of Technology Malaysia
Position
  • Lecturer

Publications

Publications (103)
Article
This paper investigates the structural stability, electronic, and optical properties of MoS2 in hexagonal and trigonal phases using the first-principles method, the results show that the two-phase bulk MoS2is stable. The material has a bandgap of 1.37eV and 1.52eV in hexagonal and trigonal phases which are in agreement with the available literature...
Article
Previously, most of the theoretical/computational density functional theory (DFT) simulations of transition metal dichalcogenides (TMDs) were used to gain insight into their non-doped structural, elastic, and optoelectronic properties. Although it was shown that most of the TMDs proprieties are relevant giving thereby rise to much more attention du...
Article
Nitrogen (N) doped Sb2Se3 semiconductor material shows potential as promising candidate for solar cell application. However, accurate calculations of its basic physical properties have been lacking. In this paper, G0W0 band gap and absorption spectrum of N-doped Sb2Se3 were studied theoretically using G0W0 approximation in combination with Bethe-Sa...
Article
The elastic, thermodynamic and electronic properties of rhombohedra SiFe2O4 spinel-type are investigated using generalized gradient approximation (GGA) and local density approximation (LDA) approach. The results obtained confirmed the failure of bare DFT to produce the fundamental bandgap of strongly correlated systems. By incorporating the Hubbard...
Article
The structural, elastic, and electronic properties of new nanolaminates (V0.25Zr0.75)2PbC, (V0.5Zr0.5)2PbC, (V0.75Zr0.25)2PbC, and V2PbC are investigated for the first time by applying density functional theory. These properties are investigated at different V and Zr concentrations in Zr2PbC at ambient conditions. The fully relaxed and optimized st...
Article
Full-text available
The MAX phase materials such as layered ternary carbides that simultaneously exhibit characteristics of metallic and ceramic materials have received substantial interest in recent years. Here, we present a systematic investigation of the electronic, structural stabilities, and elastic properties of Ti3(Al1−nSin)C2 (n = 0,1) MAX phase materials usin...
Article
Theoretical calculations of structural, electronic, excitonic and optical properties of N-doped Sb2S3 are studied using highly accurate first-principles approach within many-body perturbation theory (MBPT) formalism. The calculated structural parameters of undoped Sb2S3 within Wu-Cohen’s generalized gradient approximation (WC-GGA) are reasonably cl...
Article
Alloying of the zinc oxide (ZnO) with sulfur (S) chalcogen reveals vivid modifications of its electronic and optical properties driven by the dramatic restructuring of electronic structure. Here, we systematically executed mutual alloying of ZnO and ZnS in two different structural phases namely the wurtzite and sphalerite phases. Evolution in the p...
Article
Using the computational techniques, the cubic structure of spinel sulfides Sc2XS4 (X = Zn, Mg, and Be) were investigated for electronics, structural and optical properties. We evaluated the lattice parameter “a”, total density of state (DOS) and optical properties by the full-potential linearized augmented plane wave (FP-LAPW) method within the bac...
Article
Full-text available
Context: The study reports an overview on the consciousness towards quantum leadership in quantum era and explored the consciousness of this new paradigm leadership style in Malaysia, a developing country in South East Asia. Objective: To draw attention towards quantum leadership examining the paradigm of quantum leadership in organizations through...
Article
Full-text available
Direct conversion of waste heat to electrical energy could address present energy challenges. Bi2Se 3 is one of few thermoelectric materials known to operate at room temperature. Comprehensive analysis using density functional theory was conducted to explore the effect of nickel doping on structural, electronic, and thermoelectric properties of Bi2...
Preprint
Full-text available
The MAX phase materials such as layered ternary carbides that simultaneously exhibit characteristics of metallic and ceramic materials have received substantial interest in recent years. Here, we present a systematic investigation of the electronic, structural stabilities, and elastic properties of Ti3(Al1-nSin)C2 (n = 0,1) MAX phase materials usin...
Article
Due to the multifunctionality of the ZnO and its physical robustness, substantial research is focused on its alloying with different materials. Here, we investigate the optoelectronic properties of mutual alloying of 5–5 type and BeO type of ZnO with ZnS (such as ZnO1-xSx for x = 0, 0.25, 0.50, 0.75, and 1). By using density functional theory (DFT)...
Article
Spinel-type Fe2SiO4 has been one of the materials receiving much attention in the field of new spintronics and optoelectronics materials, due to its promising physical properties of high transparency achieved experimentally. In this research, we systematically investigate the structural stabilities, elastic, optical and magnetic, properties of Fe2S...
Article
Full-text available
Good thermoelectric performance is being sought to face major problems related to energy, especially in the concern of the usage of energy on environmental impact. In this work, we investigate the underlying mechanism to enhance the thermoelectric performance of bismuth selenide (Bi2Se3) by employing density functional theory (DFT) followed by the...
Article
Spinel oxides have been predicted as one of the potential materials in the transparent conducting oxides community. A detailed first-principles pseudopotential investigation was performed with a view to explain the structure and optoelectronic properties of Fe2SiO4 spinel. The band structure of Fe2SiO4 spinel without Coulomb Parameter U shows that...
Article
Antimony sulphide (Sb2S3) is a potential candidate for alternative material in solar cell application. The structural, electronic, and optical properties of Ni doped Sb2S3 were calculated using full potential linear augmented plane wave (FP-LAPW) based on popular density-functional theory (DFT). The equilibrium lattice parameters have been calculat...
Article
Thermoelectric materials regain attention due to its capability as a solution of the environmental crisis. Bi2Te3 is one of the most efficient thermoelectric materials known that capable to operate at room temperature. A comprehensive analysis was conducted using density functional theory (DFT) that implemented in CASTEP to perform structural optim...
Article
Being a promising candidate in next-generation optoelectronic applications, the study of new polymorphs of zinc oxide (ZnO) is receiving the great attention of researchers. In this article, we explore optoelectronic properties of seven polymorphs of ZnO such as wurtzite type, sphalerite type, germanium phosphide (GeP) type, 5-5 type, nickel arsenid...
Article
Full-text available
The first-principle investigation of SiFe 2 O 4 (SFO) spinel was performed with the help of a plane-wave pseudopotential technique within the generalized gradient approximation (GGA) and local density approximation (LDA) as implemented in Quantum Espresso Simulation package. The Electronic band structure and optical properties of SFO spinel-type ma...
Article
Full-text available
Antimony sulfide (Sb2S3) micro thin-film have been received great interest as an absorbing layer for solar cell technology. In this study, to explore its further potential, electronic and optical properties of Sb2S3 simulated nano-thin film are investigated by the first-principles approach. To do so, the highly accurate full-potential linearized au...
Article
The goal of current work is to investigate the effect of ethyl group on the electronic, photo-physical and charge transport properties of F-BODIPY, which has been explored at the molecular level after substituting ethyl group at two position of F-BODIPY molecule. In current study; optical, electronic and charge transfer properties for F-BODIPY deri...
Article
We have performed first-principles calculations on orthorhombic antimony sulphide (Sb2S3) nanowire using full-potential linearized augmented plane wave (FP-LAPW) method based on the density-functional theory (DFT) as implemented in WIEN2k package to investigate the electronic and optical properties. Engel–Vosko generalized gradient approximation (E...
Article
Exploring the high-efficiency materials for next-generation optoelectronic and photovoltaic applications is of great importance. In this article, we explore the potential of the newly designed cubic-structured Silicon-monochalcogenides (π-SiS, π-SiSe, and π-SiTe) for photovoltaic and optoelectronic applications. The density functional theory based...
Article
Low optical absorption and large energy band gap in the material utilized as an absorbing layer prevented a report of high-performance broadband photodetector. However, integrating antimony telluride (Sb2Te3) with graphene in a heterostructure appear to be the more promising approach to overcome the said issues. In this heterostructure, optical abs...
Article
The demand for cheaper, nontoxic and earth-abundant materials as absorbing layer for solar cell is immensely needed to replace scarce, toxic and expensive one. In this regard, chalcogenide materials have considerably attracted the attention of a lot of researchers because of showing a great potential for different applications. Stibnite (Sb2S3), a...
Article
The rapid demand of photodetector is increasing day by day due to its versatility of applications that affect our lives. However, it is still very challenging to produce low-cost high-performance broadband photo-detector that can detect light from near infrared to the ultraviolet frequency range for medical diagnosis and visible light communication...
Article
Full-text available
Theoretical simulations were designed by first principles approach of density functional theory to investigate the structural and optoelectronic properties of different structural classes of perylene; isolated perylene, diindeno[1,2,3-cd:1',2',3'-lm]perylene (DIP) molecule and DIP molecular crystal. The presence of molecular interactions in DIP cry...
Article
The high throughput thermoelectric devices are considered promising futuristic energy source to control global warming and realize the dream of green energy and sustainable environment. The ability of the highly mismatched alloys (HMAs), to show the intriguing impact on the physical properties with controlled modifications, has extended their promi...
Article
Full-text available
Bismuth selenide (Bi2Se3) is a van der Waals compound which has been excellently reported as thermoelectric material. Linear dispersion near Fermi energy level is an exciting feature to consider, a promising candidate for photonic device within broadband wavelengths. For this application, detailed knowledge of its structural, electronic and optical...
Article
Full-text available
The structural, electronic and optical properties of Sb2S3 have been investigated using full-potential linearized augmented plane wave method within density functional theory (DFT) framework, treating exchange-correlation potential with Engel-Vosko generalized gradient approximation (EV-GGA). Electronic properties calculations were performed with a...
Article
The rapid depletion of the fossil fuels and their environment repercussion can be resolved wisely by exploring the efficient and sustainable materials which have the ability to convert waste heat into electricity. Half-Heusler materials are also considered one of the promising class for the thermoelectric applications. In this paper, the investigat...
Article
Full-text available
In this work, we present a theoretical investigation on the structural, electronic and optical properties of Bi2Se3 via density functional theory (DFT) approach in conjunction with a many-body perturbation theory (MBPT) formalism. It was found that inclusion of van der Waals (vdW) correction reproduce experimental interlayer distances, lattice para...
Article
Full-text available
Antimony telluride (Sb2Te3), a layered semiconductor material, is considered a promising absorbing material for a high-performance optoelectronic device within broadband wavelengths because of remarkable features like strong optical absorbance and the narrow direct band gap. In this work, based on the first-principles approach, we investigate in de...
Article
Bismuth telluride (Bi2Te3), a layered compound with narrow band gap has been potentially reported for thermoelectric. However, strong light interaction of Bi2Te3 is an exciting feature to emerge it as a promising candidate for optoelectronic applications within broadband wavelengths. In this study, we investigate structural, electronic and optical...
Article
Copper antimony sulfide (Cu3SbS3) with a p-type conductivity and optical band gaps in the range of 1.38 to 1.84 eV is considered to be a promising solar harvesting material with non-toxic and economical elements. In this study, we reported the fabrication of Cu3SbS3 thin films using successive thermal evaporation of Cu2S and Sb2S3 layers followed b...
Article
Full-text available
Topological insulators are layered materials via van der Waals interactions with hexagonal unit cell similar to that of graphene. The exciting features of Bi2Se3 and Bi2Te3 topological insulators their zero band gap surface states exhibiting linear dispersion at the Fermi energy. We present here first principles study pertaining to electronics prop...
Article
In this study, we investigated the electronic and transport properties of the Vinazene molecular device using the non-equilibrium Green’s function (NEGF) formalism combined to the density functional theory (DFT). Transmission spectrum revealed a high tendency of electrons congregate near to the right gold electrode, resulting in an easy electrons t...
Article
Highly mismatched alloys (HMAs) are getting a substantial interest of researchers because of holding competence of rapid change in physical properties with minor compositional change and consequently showing their potential for solar energy and photovoltaic applications. In the present density functional theory based work, we design HMAs from the e...
Article
Thin film acoustic wave resonator based devices require compensation of temperature coefficient of frequency (TCF) in many applications. This work presents the design and fabrication of temperature compensated solidly mounted resonators (SMRs). The characteristics of each material of the layered structure have an effect on the device TCF but depend...
Article
Capable of achieving wide control over energy band gap and following optoelectronic properties; the highly mismatched alloys (HMAs) are considered to be promising materials for solar energy conversion devices. The dramatic restructuring of energy bands and density of states in HMAs caused by the replacement of anions with distinctly-mismatched isov...
Article
Terahertz (THz) quantum cascade lasers (QCL) are currently increasing in popularity. It is expected to become the main source of emerging terahertz radiation technology and applications. However to produce the device within the application specification is costly and time consuming. This is because the manufacturing process of the superlattice grow...
Article
Full-text available
The current study emphasizes the synthesis of iron oxide nanoparticles (IONPs) and impact of hydrophilic polymer polyvinyl alcohol (PVA) coating concentration as well as anticancer drug doxorubicin (DOX) loading on saturation magnetization for target drug delivery applications. Iron oxide nanoparticles particles were synthesized by a reformed versi...
Article
Full-text available
We report a theoretical study of linear acene (n=1 to 7) linked thiophene properties functionality. The total ground state and band gap energies, Coulomb potential and nuclear repulsion energy are calculated by DFT, MP2 at B3LYP exchange level of the theory and 6-311G* basis set. The results are in good agreement with the experimental and theoretic...
Article
Full-text available
The analysis of electrical and optical properties of organic semiconductor materials with quantum mechanics approaches is a comprehensive tool to get close outlook about their performance in optoelectronic devices. By adopting ab initio approach of Density Functional Theory (DFT) implemented within DMol3 code, optoelectronic characterization of iso...
Article
Magnetic semiconductors with simultaneous semiconducting and magnetic characteristics are significant for applications in next generation spintronic devices. However, efficiency of these materials strongly relies on the selection of the proper host and dopant/alloying materials. In this work, we explore magnetic semiconductors based on the most app...
Article
Full-text available
Linearized augmented plane wave plus local orbitals (LAPW + lo) method designed within density functional theory (DFT) has been used in this study to calculate the structural, electronic and thermoelectric properties of XCuOTe (X=Bi, Ce, La). Generalized gradient approximation, Wu-Cohen (GGA-WC) parameterized exchange correlation functional, was us...
Article
Full-text available
In this study, we performed our calculations using the full-potential linearized-augmented plane wave (FP-LAPW) method as implemented in the WIEN2k code based on DFT. The generalized gradient functional with the Wu-Cohen (WC) parameterization was used to evaluate the structural, electronic, optical and thermoelectric properties of the materials und...
Article
Full-text available
The low magnetic moment (MM) in diluted magnetic semiconductors (DMS) at low impurity doping levels has triggered considerable research into condensed magnetic semiconductors (CMS).This work reports an ab-initio investigation of the electronic structures and magnetic properties of ZnO in a zinc-blende (ZB) structure doped with nickel ions. Ni-doped...
Article
Full-text available
Replacement of the toxic, expensive and scarce materials with nontoxic, cheap and earth-abundant one, in solar cell absorber layer, is immensely needed to realize the vision of green and sustainable energy. Two-micrometre-thin antimony sulphide film is considered to be adequate as an absorbing layer in solar cell applications. In this paper, we syn...
Article
Abstract Copper antimony sulfide (CuSbS2) thin films were fabricated by combinatorial thermal evaporation technique on well cleaned glass substrates. The deposited thin films were annealed in argon gas atmosphere for 1 h at temperature range of 150-350 °C. The effect of annealing temperature on structural, morphological, optical and electrical prop...
Article
Full-text available
The present study spotlights the designing of new derivatives of 2,7-bis (4-octylphenyl) naphtho [2,1-b:6,5-b′] difuran (C8-DPNDF) by substituting the alkyl groups (methyl, ethyl, propyl, butyl, pentyl, hexyl, and heptyl groups) at para position. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods are emplo...
Article
Full-text available
The injection impurity element into ZnO has added new dimension to its versatile applications particularly in spintronics and optoelectronics. In this work, we are reporting effect of non magnetic Ti, and magnetic V impurities in ZnO. The substitution of impurity atoms have been done in ground state wurtzite (WZ) and meta stable zinc-blende (ZB) st...
Article
Full-text available
Already published data for the optical band gap (Eg) of thin films and nanostructured copper zinc tin sulphide (CZTS) have been reviewed and combined. The vacuum (physical) and non-vacuum (chemical) processes are focused in the study for band gap comparison. The results are accumulated for thin films and nanostructured in different tables. It is in...
Article
Thin film library of tin antimony sulphide was synthesized via combinatorial thermal deposition technique on soda lime silica glass slides by two source methods. Two baffles were used for controlling the combinatorial growth. The combinatorial library was annealed in argon atmosphere inside glass ampoules at 200 °C. From the XRD spectra, the polycr...
Article
Alternative semiconductor materials to copper indium gallium selenide (CIGS), copper zinc tin sulphide (CZTS), cadmium telluride (CdTe) is driven by the need to use less toxic and earth-abundant materials as an absorber layer in thin film solar cells. The ternary com-pounds based on Sn–Sb–S (TAS) compositions are deemed to be a possible replacement...
Article
Study of fundamental physical properties of titanium dioxide (TiO2) is crucial to determine its potential for different applications, such as study of electronic band gap energy is essential to exploit it for optoelectronics and solar cell technology. We present here investigations pertaining to structural, electronic and optical properties of ruti...
Article
Escalating demand for sustainable energy resources, because of the rapid exhaustion of conventional energy resources as well as to maintain the environmental level of carbon dioxide (CO2) to avoid its adverse effect on the climate, has led to the exploitation of photovoltaic technology manifold more than ever. In this regard organic materials have...
Article
Full-text available
Π-electrons in chemical structure are the unique part of the fundamental particles that modify many interesting properties among the organic semiconductor molecules. By comparing the ground state energy, electronic properties and chemical indices within RHF/6-311G, B3LYP/6-311(G), B3LYP/6-311G(d,p), MP2/6-311G* and Cam-B3LYP/aug-cc-pvdz basis set a...
Article
Full-text available
We have investigated computationally the effects of π-conjugation extension on naphtha[2,1-b:6,5-b’] difuran (DPNDF); where we increase the number of fused NDF (central core) and furan rings in the parent molecule. The molecular structures of all analogues have been optimized at the ground (S0) and first excited (S1) states using density functional...
Article
Full-text available
We report the deposition and characterization of tin antimony sulfide thin films on a soda glass substrate by a thermal evaporation technique. The thin films were annealed in argon gas at 150, 175, and 300 degrees C inside glass ampoules. The structural and optical properties of the deposited and annealed films are investigated. X-ray diffraction (...
Article
Antimony doped tin sulphide thin films were prepared on glass substrate from SnS and Sb2S3 powder by thermal evaporation techniques. The thin films were annealed in argon gas at 250°C for 30 minutes. The films were characterized by X-ray diffraction (XRD), optical microscopy, optical absorption, photoconductivity, and hot-probe techniques. The XRD...
Article
Full-text available
We present a density functional theory (DFT) study pertaining to electro-optical and charge transport properties of two novel derivatives of diphenyl-naphtho[2,1-b:6,5-b[prime or minute]]difuran (DPNDF) as investigated based on push-pull configuration. Both molecular structures of the designed derivatives were optimized, in ground state (S0) as wel...
Article
Wurtzite GaInN alloys with flexible energy gaps are pronounced for their potential applications in optoelectronics and solar cell tech-nology. Recently the unwanted built-in fields caused by spontaneous polarization and piezoelectric effects in wurtzite (WZ) GaInN, has turned the focus towards zinc-blende (ZB) GaInN alloys. To comprehend merits and...
Article
Full-text available
New derivatives of naphtho[2,1-b:6,5-b ]difuran (DPNDF) have been designed by attaching different electron withdrawing groups (EWGs) (including –COOH, –OCF3 and –CN). The molecular structures of all derivatives have been optimized at the ground (S 0) and first excited (S 1) states using density functional theory (DFT) and time-dependent density fun...