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1. Modeling Reset, Set, and Read Operations in Nanoscale Ge ₂ Sb ₂ Te ₅ Phase‐Change Memory Devices Using Electric Field‐ and Temperature‐Dependent Material Properties

   https://doi.org/10.1002/pssr.202200419  

   Kashem, Md_Tashfiq_Bin; Scoggin, Jake; Woods, Zachary; Silva, Helena; Gokirmak, Ali (February 2023, physica status solidi (RRL) – Rapid Research Letters)

   Herein, a finite element simulation framework for phase‐change memory devices that simultaneously solves for current continuity, electrothermal heating, and crystallization–amorphization dynamics using electrothermal models and dynamic material parameters that are functions of electric field and temperature is described. In this latest model, an electric field‐ and temperature‐dependent electrical conductivity model of stable amorphous Ge₂Sb₂Te₅(GST) obtained from experiments performed on GST line cells to study Read, Reset, and Set operations of mushroom cells is incorporated. The effects of current polarity, heater height, Reset pulse rise and fall times, access device configuration, and ambient temperature are analyzed. The simulation results predict a 2x change in Reset current requirements with different current polarity due to thermoelectric effects. Heater height plays a significant role in thermal losses; ≈16% decrease in Reset current for 4x increase in the heater height is obtained. Increase in the ambient temperature results in a linear decrease in the Reset power required to achieve the same Reset/Set resistance contrast. 

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2. Enhanced Thomson and Unusual Nernst Coefficients in 1T‐ TiSe2 Due to Bipolar Transport and CDW Phase Transition

   https://doi.org/10.1002/eem2.12879  

   Akhanda, Md_Sabbir; Dharmasiri, Kusal_Sachithra; Das, Sree_Sourav; Louca, Despina; Zebarjadi, Mona (January 2025, ENERGY & ENVIRONMENTAL MATERIALS)

   Thermoelectric coolers utilizing the Peltier effect have dominated the field of solid‐state cooling but their efficiency is hindered by material limitations. Alternative routes based on the Thomson and Nernst effects offer new possibilities. Here, we present a comprehensive investigation of the thermoelectric properties of 1T‐TiSe₂, focusing on these effects around the charge density wave transition (≈200 K). The abrupt Fermi surface reconstruction associated with this transition leads to an exceptional peak in the Thomson coefficient of 450 μV K⁻¹at 184 K, surpassing the Seebeck coefficient. Furthermore, 1T‐TiSe₂exhibits a remarkably broad temperature range (170–400 K) with a Thomson coefficient exceeding 190 μV K⁻¹, a characteristic highly desirable for the development of practical Thomson coolers with extended operational ranges. Additionally, the Nernst coefficient exhibits an unusual temperature dependence, increasing with temperature in the normal phase, which we attribute to bipolar conduction effects. The combination of solid–solid pure electronic phase transition to a semimetallic phase with bipolar transport is identified as responsible for the unusual Nernst trend and the unusually large Thomson coefficient over a broad temperature range. 

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3. N-Type Bismuth Telluride Nanocomposite Materials Optimization for Thermoelectric Generators in Wearable Applications

   https://doi.org/10.3390/ma12091529  

   Nozariasbmarz, Amin; Krasinski, Jerzy S.; Vashaee, Daryoosh (May 2019, Materials)

   Thermoelectric materials could play a crucial role in the future of wearable electronic devices. They can continuously generate electricity from body heat. For efficient operation in wearable systems, in addition to a high thermoelectric figure of merit, zT, the thermoelectric material must have low thermal conductivity and a high Seebeck coefficient. In this study, we successfully synthesized high-performance nanocomposites of n-type Bi2Te2.7Se0.3, optimized especially for body heat harvesting and power generation applications. Different techniques such as dopant optimization, glass inclusion, microwave radiation in a single mode microwave cavity, and sintering conditions were used to optimize the temperature-dependent thermoelectric properties of Bi2Te2.7Se0.3. The effects of these techniques were studied and compared with each other. A room temperature thermal conductivity as low as 0.65 W/mK and high Seebeck coefficient of −297 μV/K were obtained for a wearable application, while maintaining a high thermoelectric figure of merit, zT, of 0.87 and an average zT of 0.82 over the entire temperature range of 25 °C to 225 °C, which makes the material appropriate for a variety of power generation applications. 

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4. Examining the electron transport in chalcogenide perovskite BaZrS ₃

   https://doi.org/10.1039/d1tc00374g  

   Osei-Agyemang, Eric; Koratkar, Nikhil; Balasubramanian, Ganesh (March 2021, Journal of Materials Chemistry C)

   null (Ed.)

   Orthorhombic BaZrS 3 is a potential optoelectronic material with prospective applications in photovoltaic and thermoelectric devices. While efforts exist on understanding the effects of elemental substitution and material stability, fundamental knowledge on the electronic transport properties are sparse. We employ first principles calculations to examine the electronic band structure and optical band gap and interrogate the effect of electron transport on electrical and thermal conductivities, and Seebeck coefficient, as a function of temperature and chemical potential. Our results reveal that BaZrS 3 has a band gap of 1.79 eV in proximity of the optimal 1.35 eV recommended for single junction photovoltaics. An absorption coefficient of 3 × 10 5 cm −1 at photon energies of 3 eV is coupled with an early onset to optical absorption at 0.5 eV, significantly below the optical band gap. The carrier effective mass being lower for electrons than holes, we find the Seebeck coefficient to be higher for holes than electrons. A notable (≈1.0 at 300 K) upper limit to the thermoelectric figure of merit, obtained due to high Seebeck coefficient (3000 μV K −1 ) and ultra-low electron thermal conductivity, builds promise for BaZrS 3 as a thermoelectric. 

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5. Computational Analysis of Complex Amorphization/Crystallization Dynamics in Large Phase Change Memory Devices

   Kashem, M. T.; Muneer, S.; Noor, N.; Scoggin, J.; Silva, H.; Gokirmak, A. (April 2019, Materials Research Society symposia proceedings)

   Phase change memory devices become practical for non-volatile storage at small dimensions due to reduced power and predictable device operation. In larger scale cells, devices can be locally melted due to filament formation and liquid filaments can be retained in parts of the cell for a long time even if most or all of the cells are initially amorphized during long fall-times. The complex amorphization and crystallization dynamics make these large cells more unpredictable and enable their applications as physically unclonable functions (PUF) [1,2]. Computational analysis of the complex amorphization-crystallization dynamics in phase change memory devices with large geometries is important to understand the evolution of phase distributions and temperature profiles during programming of these devices. In this work, we conduct electrothermal finite element simulations of reset operation on a large Ge2Sb2Te5 (GST) cell using the framework we have developed in COMSOL multiphysics [3]-[9] and analyze the complex dynamics of amorphization, nucleation and growth during electrical stress. We input voltage waveforms measured from electrical characterization of on-oxide GST line cells with bottom metal contact pads and Si3N4 capping. A 2D polycrystalline model of the experimentally measured cells (~360 nm wide, ~400 nm long and ~50 nm thick) is constructed in the simulations. Access devices are modeled using the spice models. The simulations capture some of the interplay between changes in the device resistance due to heating and phase changes and current fluctuations. 

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