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Computational Study of 4d transition metals doped bismuthene for spintronics

Leave a Comment / September 23, 2021

Two-dimensional (2D) materials have significant attention because of their amazing physicochemical and optoelectronic properties; have been used widely for application in various aspects. The first search was graphene, successively its correspondents, such as silicene, BN, transition metal dichalcogenide/oxides (TMDs/TMOs) are registered. But, 2D materials have more or less fault, for example, zero band-gap of graphene, …

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A DFT Study of Bismuthene for Hydrogen Storage Applications.

Leave a Comment / September 22, 2021

In recent time due to the increasing population of world leading towards extensive use of fossil fuels because of non-stop energy demands. And it is expected the deprivation and deficiencies of oil, natural gas and coal reservoirs for next centuries. The more use of fossil fuels leading to the excessive emission of harmful gases such …

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Computational Study of Borophene/ Boron Nitride (B/BN) Interface as a Promising Gas Sensor for Industrial Affiliated Gasses

Leave a Comment / September 21, 2021

In our developing country, due to the increasing demand of technologies the emissions of different toxic gases as CO, CO2, NO, NO2 and NH3 from industries, vehicles or any other source is increasing day by day. The emission of theses gases in different concentration is a delibrate issue and it demands gas sensors. Adsorption of …

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COMPUTATIONAL STUDY OF SPIN THIN FILM TRANSISTOR BASED ON TRANSITION M¬ETALS DOPED TWO-DIMENSIONAL TIN OXIDE

Leave a Comment / September 21, 2021

I have chosen to investigate a material which will be more suitable to make a transparent Spin TFT for future smart devices. SnO is considered most suitable for this purpose because; it is transparent for visible light and 2D to make smart TFT. Transition Metals (TM) are doped in SnO to make its Diluted Magnetic …

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DFT study of Structural and Thermal properties of 2D materials

Leave a Comment / September 21, 2021

Two-dimensional (2D) materials are known to owe exceptional properties which are prerequisites for the future applications. Despite significant efforts and unprecedented achievements to realize resourceful beyond-graphene 2D materials, the comprehensive knowledge on such materials is lacking due to which several device grade applications are still in pipeline. This work was carried out with motivation to …

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“Intercalation of Lithium inside Bilayer Buckled Borophene: A first principle prospective”

Leave a Comment / September 10, 2021

Lithium ion batteries (LIBs) are becoming alternative, high capacity, low cost, long cycle life, and rechargeable electrical power sources.  These are now favorable for the applications of electric vehicles and automobiles according to the demand of modern era. Specially, the properties of LIBs are major concern for its use as anode material. The LIBs performance …

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Leave a Comment / July 29, 2021

What goes into a blog post? Helpful, industry-specific content that: 1) gives readers a useful takeaway, and 2) shows you’re an industry expert. Use your company’s blog posts to opine on current industry topics, humanize your company, and show how your products and services can help people.

Nudged Elastic Band (NEB) Study of LiFePO4 and Gd doped LiFePO4

Leave a Comment / September 7, 2021

I turned towards energy devices which are real hopes for the future of humankind. I have chosen to work on energy storage materials especially materials involved in lithium-ion battery. The literature review motivated me to investigate olivine phosphate as good choice to work with as Li ion battery cathode material.  I faced problems to optimize …

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Exchange correlation Functional for vdWs layered materials

Leave a Comment / September 7, 2021

The outcomes of the Kohn-sham and Hohenberg disclosed that ground state energy could be obtained by attaining the minimum energy of an energy functional and it could be executed through the discovery of a self-consistent solution to a set of one particle equations. Which could be attained only by solving the Kohn-sham equation, an exchange-correlation …

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A DFT Study of Alkali Metal Adsorption on Bismuthene as Anode material

Leave a Comment / September 10, 2021

In my research period, I decided to work on the energy storage devices which are at the heart of current research activities for the future of humankind. I have chosen to work on the energy storage materials especially the materials involved in Lithium ion battery (LIBs), Sodium ion battery (NaIBs) and potassium ion battery (KIBs). …

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