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23
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Introduction
Additional affiliations
November 2013 - May 2019
Education
June 2017 - February 2020
March 2014 - June 2017
February 2009 - June 2012
Publications
Publications (23)
Several experimental studies have been conducted on the thermoelectric properties of cementitious materials, but a detailed inspection of the intrinsic properties of their main ingredients is still missing. This work focuses on the thermoelectric properties of portlandite and tobermorite, two mineral components found in Ordinary Portland Cement pas...
Due to its large hole mobility, organic rubrene (C42H28) has attracted research questions regarding its applications in electronic devices. In this work, extensive first-principles calculations are performed to predict some temperature- and doping-dependent properties of organic semiconductor rubrene. We use density functional theory (DFT) to inves...
Due to its large hole mobility, Organic Rubrene (C42H28) has attracted research questions on its applications in electronic devices. In this work, extensive first-principles calculations were made to predict some temperature and doping dependent properties of Organic Semi- conductor Rubrene. We use Density Functional Theory (DFT) to investigate the...
Several experimental studies have been conducted on the thermoelectric properties of cementitious materials, but a detailed inspection of the intrinsic properties of their main ingredients is still missing. This work focuses on the thermoelectric properties of portlandite and tobermorite, two mineral components found in Ordinary Portland Cement pas...
Modeling perovskites as solar cell absorbers has become popular due to the breakthrough of methylammonium lead iodide (CH3NH3PbI3). In this study, we modeled a tetramethylammonium lead iodide (CH3)4NPbI3 structure. We further confirmed the stability of the structure by determining the phonon dispersion using density functional perturbation theory....
Circularly polarized luminescence (CPL) with polychromatic colors has been widely studied due to its great applications in chiroptical, optoelectronics, and spintronics. However, the realization of white CPL in single‐component solid‐state materials remains a great challenge and suffers from the incompatibility between high efficient luminescence a...
The search for stable and highly efficient solar cell absorbers has revealed interesting materials; however, the ideal solar cell absorber is yet to be discovered. This research aims to explore the potentials of dimethylammonium lead iodide (CH 3 NH 2 CH 3 PbI 3 ) as an efficient solar cell absorber. (CH 3 NH 2 CH 3 PbI 3 ) was modeled from the ide...
In this work, we report the structural, electronic, elastic, and thermoelectric properties of half-Heusler-like PtTiSn and PdLaBi ternary transition metals compounds by combining first-principles density functional theory (DFT) and semi-classical Boltzmann transport theory. The present calculations revealed indirect narrow band gaps arising from tr...
Modeling Perovskite materials and tuning their properties by monovalent or divalent cations substitution produce several choice Perovskite compounds, studied extensively to improve the power conversion efficiency, reduce toxicity, and enhance stability. We modeled NH 4 PbI 3 and NH 4 MgI 3 from the parent compound CH 3 NH 3 PbI 3 , by replacing the...
The quest for materials with optimum photovoltaic conversion efficiency leads to the discovery of CH3NH3PbI3, which has shown exciting improvement in power conversion efficiency over the silicon-based technology. This research uses PBEsol–KJPAW and PBE-NC functionals as implemented in Density Functional Theory to study the effects of Mg doping in C...
We performed detailed first-principles Density Functional Theory (DFT) Calculations of electronic band structure and predict the effective mass as well as the electronic fitness function S2στ(NV)−23 in the valence and conduction band edges of two Tantalum–Tin based Half-Heusler Alloys. Implementation of a generalized gradient approximation based DF...
We present the thermoelectric properties of Co 2 MnPb, Co 2 MnSn, CoMnPb, and CoMnSn Heusler alloys, with the effect of doping on the alloys and the resulting high figure of merit. From the Boltzmann transport equations, we calculated the transport coefficient of each of these Heusler alloys. These help in determining the electrical conductivity, S...
We present First-principles studies of cubic and hexagonal structured CsCdCl 3 , using Norm Conserving (PBE-NC)and Projected Augmented Wave (PBE-PAW)pseudopotentials. From our results, the hexagonal structure has direct bandgaps of 2.54 eV and 2.24 eV, within the PBE-PAW and PBE-NC pseudopotentials respectively. Whereas, the cubic structure possess...
In this work, we report for the first time, detailed calculations of elastic and thermodynamic properties of organic poly(3,4-ethylenedioxythiophene), PEDOT, in an undiluted state, using PBE and PBEsol-PAW pseudopotentials within the framework of Generalized Gradient Approximation Density Functional Theory. Contrary to Molecular Dynamic simulations...
In spite of the importance of the temperature of the ground, only little model has been established for the earth temperature at 5cm and 10cm below the ground surface. This piece of research work is useful in generating the temperature of the earth at these depths for many years to come as long as other environmental factors are available for these...