Browsing Division of Chemical Sciences by Advisor "Singh, Abhishek K"
Now showing items 1-10 of 10
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Ab-initio Modeling and Designing of Materials for Thermoelectrics, Optoelectronics and High Temperature Applications
Designing a material for a particular application requires an atomistic understanding of its properties. Recent development in first principles methods and supercomputing speeds has enabled researchers to compute materials ... -
Addressing the Challenges in Designing of Efficient Thermoelectric Materials
Thermoelectric materials offer applications in conversion of waste heat to useful electrical energy and are promising sources of renewable energy. To use a material efficiently in thermoelectric application it is necessary ... -
Defect Engineering and Doping of 2D Transition Metal Dichalcogenides: A First-Principles Study
The foundation of the electronic industry is based on n-type and p-type semiconductor materials, which is obtained by the ubiquitously present point defects. The presence of defects affects the electronic and optoelectronic ... -
Exploration of exfoliation, functionalization and properties of MXenes via first-principles and machine learning
The monolayers of early transition metal carbides and carbonitrides named MXenes are exfoliated from the corresponding bulk MAX phases (Mn+1AXn, M = early transition metal, A = group IIIA or IVA element and X = carbon ... -
Exploring Topological Phases of Matter using Density Functional Theory and Machine Learning Approaches
Topological phases of matter such as topological insulator (TI), quantum anomalous Hall insulator (QAHI), nodal line semimetal (NLSM), and triple point metal (TPM) can be realized by manipulating the spin-orbit coupling ... -
Optimization of Li Storage in Graphitic Materials through Tuning of Electronic Structures
In the current scenario of global warming, pollution and the very limited resources of fossil fuels, Li ion batteries show great promises to fulfil the energy demand of modern civilization without harming the environment. ... -
Overcoming Challenges Associated with Designing of Thermoelectric Materials: DFT and Machine Learning Approaches
Search for clean and renewable energy resources has driven recent interest in designing thermoelectric materials that convert the waste heat to useful electricity. High performance thermoelectric materials require excellent ... -
Overcoming Challenges Associated with Hydrogen Storage Efficiency and Fuel Cell Catalysis : An Ab Initio Study
Fuel cells offer the best solution to the imminent energy and environmental crisis staring at our face, urging the scientific community to overcome all the challenges faced by its effective commercialization. These harness ... -
Rational Design of Efficient Catalysts using First-Principles and Machine Learning
Rising concerns about the impending energy crisis and environmental impact have garnered tremendous research interest in developing catalysts for sustainable fuel production and pollution abatement. However, the traditional ... -
Tuning Electronic Properties of Low Dimensional Materials
(2017-11-22)Discovery of grapheme has paved way for experimental realization of many physical phenomena such as massless Dirac fermions, quantum hall effect and zero-field conductivity. Search for other two dimensional (2D) materials ...