Research Domain
Research Domain
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Specializing in computational quantum transport, my research focuses on the intricate realm of device modeling and atomistic simulations. Proficient in utilizing advanced simulation techniques including Sentaurus TCAD, Non-Equilibrium Green Function (NEGF), and Density Functional Theory (DFT), I explore the behavior of micro and nano devices with precision. Currently, my endeavors are centered around III-V infrared detectors, avalanche photodiodes (APDs), and the utilization of two-dimensional materials such as transition metal dichalcogenides (TMDCs) and MXenes across diverse applications.
Specializing in computational quantum transport, my research focuses on the intricate realm of device modeling and atomistic simulations. Proficient in utilizing advanced simulation techniques including Sentaurus TCAD, Non-Equilibrium Green Function (NEGF), and Density Functional Theory (DFT), I explore the behavior of micro and nano devices with precision. Currently, my endeavors are centered around III-V infrared detectors, avalanche photodiodes (APDs), and the utilization of two-dimensional materials such as transition metal dichalcogenides (TMDCs) and MXenes across diverse applications.
2D TMDCs for energy efficient thermoelectrics
2D TMDCs for energy efficient thermoelectrics
The pursuit of high-efficiency heat-to-electricity conversion is one of the indispensable driving forces towards future renewable energy production. The two-dimensional (2D) transition metal dichalcogenide, such as molybdenum disulfide (MoS2), is at the forefront of research due to its outstanding heat propagation features and potential applications as a thermoelectric material. Using the first-principles density functional theory coupled with the semi-classical Boltzmann transport equation within the constant relaxation time approximation, we present the thermoelectric and energy transport in the bulk 2H and monolayer MoS2 material system. In order to advance the underlying physics, we calculate several crucial transport parameters such as electrical conductivity, electronic thermal conductivity, Seebeck coefficient, power factor, and the figure of merit as a function of the reduced chemical potential for different doping types and temperatures, in addition to the electron energy dispersion relation of the 2D material system. Our comprehensive study employs the Shankland interpolation algorithm and the rigid band approximation to attain a high degree of accuracy.
Semi-classical Electron Transport
Semi-classical Electron Transport
In order to provide the best possible performance, modern infrared photodetector designs necessitate extremely precise modeling of the superlattice absorber region. We advance the Rode’s method for the Boltzmann transport equation in conjunction with the k.p band structure and the envelope function approximation for a detailed computation of the carrier mobility and conductivity of layered type-II superlattice structures, using which, we unravel two crucial insights. First, the significance of both elastic and inelastic scattering mechanisms, particularly the influence of the interface roughness and polar optical phonon scattering mechanisms in technologically relevant superlattice structures. Second, that the structure-specific Hall mobility and Hall scattering factor reveal that temperature and carrier concentrations significantly affect the Hall scattering factor, which deviates significantly from unity even for small magnetic fields.
III-V Semiconductors for Infrared Detection
III-V Semiconductors for Infrared Detection
Modeling state-of-the-art infrared (IR) photodetectors requires highly accurate transport parameters for developing dark and photocurrent performance projections. Current technologically relevant IR photodetectors use III-V materials such as InAs/GaSb due to numerous advantages. Type-II superlattices (T2SLs) based on stacks of InAs/GaSb are thus extensively used to design high-performance third-generation IR detectors. Our research offers a comprehensive microscopic understanding of carrier dynamics in such technologically relevant superlattices. Our developed models provide highly accurate and precise transport parameters beyond the relaxation time approximation, thereby paving the way for the development of physics-based device modules for mid-wavelength infrared photodetectors.
Two-Dimensional (2D) Semiconducting MXene
The two-dimensional compound group of MXenes, which exhibit unique optical, electrical, chemical, and mechanical properties, are an exceptional class of transition metal carbides and nitrides. In addition to traditional applications in Li-S, Li-ion batteries, conductive electrodes, hydrogen storage, and fuel cells, the low lattice thermal conductivity coupled with high electron mobility in the semiconducting oxygen functionalized MXene Ti2CO2 has led to the recent interests in high-performance thermoelectric and nanoelectronic devices. Apart from the above dc- transport applications, it is crucial to also understand ac- transport across them, given the growing interest in applications surrounding wireless communications and transparent conductors. Using our recently developed ab-initio transport model, we investigate the real and imaginary components of electron mobility and conductivity to conclusively depict carrier transport beyond the room temperature for frequency ranges upto the terahertz range. We also contrast the carrier mobility and conductivity with respect to the Drude’s model to depict its inaccuracies for a meaningful comparison with experiments.
Unveiling the secrets of matter and energy through the art of modeling and simulation!!! We decode the mysteries of materials and devices, sculpting the future of technology.
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