Bulletin of the American Physical Society
2024 APS March Meeting
Monday–Friday, March 4–8, 2024; Minneapolis & Virtual
Session Z58: Computational Design, Understanding and Discovery of Novel Materials VII |
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Sponsoring Units: DMP Chair: Mengen Wang, State University of New York at Binghamton Room: 205D |
Friday, March 8, 2024 11:30AM - 11:42AM |
Z58.00001: A Comparative Study on Thermal Conductivity of TiO2 and MoS2 Monolayer Using MD Simulation Saravana Prakash Thirumuruganandham, Eduardo P Estévez Ruiz, Joaquín C Lopez Eduardo Patricio Estévez Ruiz1, Joaquín Cayetano López Lago2 , Saravana Prakash Thirumuruganandham1 1Centro de Investigación de Ciencias Humanas y de la Educación (CICHE), Universidad Indoamérica, Ambato 180103, Ecuador 2Grupo de Polímeros, Departamento de Física y Ciencias de la Tierra, Escuela Universitaria Politécnica, Universidade da Coruña, 15471 Ferrol, Spain In the context of constant technological progress in growing miniaturization of electronic devices, the search for materials with notable thermal properties has become a priority in scientific research. MoS2 has emerged as a promising material, with an exceptional thermal conductivity of 55 wm-1 k for few layers. This attribute makes it suitable for various practical applications, On the other hand, TiO2 , a material previously studied in the context of catalysis, devices, sensors and ceramics, is beginning to receive attention in the field of thermal conductivity. However, results related to classical molecular dynamics (MD) simulation are not yet available to perform a detailed comparative analysis of the properties of these materials. To address this gap, this work explores the use of MD simulations as a fundamental tool. These simulations allow the investigation of thermal conductivity and thermodynamic properties, as well as phenomena related to crystal configuration, melting and crystallization, phase transitions and diffusion of inorganic materials. In particular, the results of simulations using the LAMMPS software, which is based on Newton's laws of motion from classical mechanics, are presented. This work represents a significant step in understanding the thermal conductivity properties of MoS2 and TiO2 at the nanoscale, and lays the foundation for future research that could have a substantial impact on a wide range of technological and scientific applications. |
Friday, March 8, 2024 11:42AM - 11:54AM |
Z58.00002: Predicting Single-Phase Synthesizability of Hexagonal High-Entropy Borides Luke C Moore, Bria C Storr, Jayden E Ratcliffe, Yogesh K Vohra, Shane A Catledge, Cheng-Chien Chen High-entropy materials consisting of five or more elements can be stabilized by configurational entropy and exhibit superior physical and chemical properties for a wide range of potential applications. However, the vast phase space of possible elemental combinations poses challenges for a comprehensive exploration of stable high-entropy materials. Here, we employ the entropy forming ability (EFA) descriptor to systematically study high-entropy borides (HEBs) in the AlB2 hexagonal structure. First-principles density functional theory is utilized to compute the EFA values for 128 different five-metal HEBs composed of group 4-6 transition metals. The EFA results achieve good agreement with our experimental synthesis and x-ray diffraction data for selected low- and high-EFA compounds. The calculation thereby provides the feasibility prediction for synthesizing single-phase HEBs. Our study also demonstrates that EFA is an overall efficient and reliable descriptor for predicting the synthesizability of high-entropy materials. |
Friday, March 8, 2024 11:54AM - 12:06PM |
Z58.00003: Electrical transport in graphene on high-k substrates Xueshi Gao, Kenji Watanabe, Takashi Taniguchi, Chun Ning Lau Graphene is an intriguing platform for studying correlated physics. Recently, in various graphene-based systems, a number of correlated phases are reported, such as unconventional superconductivity, correlated insulating state, Chern insulator, and magnetism. Despite a plethora of studies, the effect of Coulomb interactions on the various phases remains elusive. In this experiment, we study graphene-based systems on SrTiO3 substrate, which is a high-k dielectric with ferroelectric-like surfaces. Latest results will be discussed with comparison to devices on BN/SiO2 substrates. |
Friday, March 8, 2024 12:06PM - 12:18PM |
Z58.00004: High-Throughput Search and Prediction of New Two-Dimensional 4f-Materials Lin Hou, Ying Wai Li, Christopher A Lane The development of next-generation microelectronics, signal processing, and data storage systems calls for the discovery of new two-dimensional (2D) materials with novel electronic functionalities that can be miniaturized and monolithically integrated with silicon. f-electron systems promote a rich set of novel phases of matter that emerge from the intertwining and competition of spin–orbit coupling, electron–electron interactions, and the hybridization between itinerant and local electrons, however, very little attention has been devoted to exploring the 4f compounds for new promising 2D materials. To address this gap in the field we employ a high-throughput search leveraging an all-electron first-principles treatment to identify and predict the electronic properties of new 2D rare earth compounds. Applying our search to the major international materials databases yields ~300 candidate compounds from across the lanthanide series of elements, exhibiting a spectrum of lattice symmetries, electronic structure, and topological states. This study serves as a springboard to further systematic theoretical investigation of correlation driven properties of the 4f and other 2D materials composed of heavy elements. |
Friday, March 8, 2024 12:18PM - 12:30PM |
Z58.00005: Abstract Withdrawn
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Friday, March 8, 2024 12:30PM - 12:42PM |
Z58.00006: Optimizing second harmonic generation in inorganic crystals: dimensionality effects and structural metrics Yuanxi Wang To be employed in laser applications, an ideal nonlinear optical crystal exhibiting second harmonic generation needs to maximize both its nonlinear susceptibility and bandgap. However, the two metrics are related by a tradeoff relation. Here, we propose a bandgap-independent measure of nonlinearity – a material's structural anharmonicity – related to the so-called Miller's index. We computed Miller's index across >400 materials, where Miller indices vary across three orders of magnitude in all materials considered, independent of bandgap. This is in stark contrast to standard texts arguing that Miller indices are close to a constant. We further computationally determined the dimensions of all structures considered and observe that, contrary to what has been speculated in literature, there is no trend that lower dimensional structures carry larger nonlinearities. This conclusion motivates future efforts to explore a materials space unbiased in its choice of structural dimensionality. |
Friday, March 8, 2024 12:42PM - 12:54PM |
Z58.00007: Computational Synthesis of Perovskene Quantum Materials Chinedu E Ekuma, Srihari M Kastuar, Sina Najmaei The ABC3-like perovskite materials, where A represents a monovalent or divalent cation, B is typically a transition metal, and C can be an oxide or a halide, are characterized by versatile optoelectronic properties. Using data-driven and high-throughput computations, we design a generation of their 2D equivalent, coined “perovskene”. Our computational exploration identified over 300 stable perovskene structures. Remarkably, this new family exhibits a plethora of properties, most notably ultralow work function (ϕ<2.0 eV) and large magnetic moments that exceed 9 μB. These findings not only broaden the realm of 2D materials but also pave the way for diverse applications, such as spintronics and advanced optoelectronics. |
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