Article
Chemistry, Multidisciplinary
Daniel Wines, Kamal Choudhary, Adam J. Biacchi, Kevin F. Garrity, Francesca Tavazza
Summary: High-throughput DFT calculations were employed to systematically search for conventional superconductors, including two-dimensional (2D) materials. Over 1000 2D materials in the JARVIS-DFT database were screened, and electron-phonon coupling calculations were performed to determine the superconducting transition temperature (Tc) for 165 materials. Among them, 34 dynamically stable structures with Tc above 5 K were identified, including previously unreported Mg2B4N2 (Tc = 21.8 K). Experimental measurements of selected layered superconductors were also conducted and discussed within the context of DFT results. The workflow outcomes provide a roadmap for future computational and experimental studies of new and emerging 2D superconductors.
Article
Chemistry, Multidisciplinary
Manish Kothakonda, Yanglin Zhu, Yingdong Guan, Jingyang He, Jamin Kidd, Ruiqi Zhang, Jinliang Ning, Venkatraman Gopalan, Weiwei Xie, Zhiqiang Mao, Jianwei Sun
Summary: Recent advances in 2D magnetism have led to increased interest in layered magnetic materials for spintronics applications. Layered semiconducting antiferromagnets exhibit unique low-dimensional semiconducting behavior and can be controlled by both charge and spin. However, synthesizing these compounds is challenging and rare. In this study, a high-throughput search based on first-principles was conducted to identify potentially stable mixed metal phosphorus trichalcogenides. Among the candidates, a stable semiconducting layered magnetic material, CdFeP2Se6, was successfully synthesized, exhibiting short-range antiferromagnetic order at 21 K with an indirect bandgap of 2.23 eV. This work suggests that high-throughput screening-assisted synthesis can be an effective method for discovering layered magnetic materials.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Wen-Zhi Xiao, Ying-Xue Feng
Summary: Researchers have predicted a novel two-dimensional multiferroic material that exhibits high energy stability and various forms of stability, making it suitable for applications in nanoelectronics, spintronics, and mechanical devices.
JOURNAL OF MATERIALS CHEMISTRY C
(2023)
Article
Chemistry, Physical
Junchuan Zhong, Mingshan Wang, Teng Liu, Yinghe Zhao, Xiang Xu, Shasha Zhou, Junbo Han, Lin Gan, Tianyou Zhai
Summary: In this study, remarkable strain-modulated magnetic properties were demonstrated in chemically vapor deposited Cr2Te3 nanoflakes grown on mica substrate. The Curie temperature of Cr2Te3 nanoflakes can be positively and negatively modulated under tensile and compressive strain, and the coercive field also showed a significant decrease under applied strain. This work suggests the promise of employing interfacial strain to accelerate the practical application of room temperature 2D magnetics.
Review
Chemistry, Physical
Zhen Liu, Longjiang Deng, Bo Peng
Summary: This review focuses on the latest research of 2D ferromagnetic and ferroelectric materials, discussing their fundamental properties and limitations in practical applications. Strategies to address these limitations are proposed, and the potential for multifunctional devices through vdW heterostructures is explored.
Article
Chemistry, Multidisciplinary
Dongxing Song, Xiang Chen, Zizhen Lin, Zhenglai Tang, Weigang Ma, Qiang Zhang, Yinshi Li, Xing Zhang
Summary: This study expands the database of 2D materials for lithium ion batteries, proposes an identification theory, establishes a usability identification framework, and predicts 215 2D materials usable for lithium ion batteries. This work enriches the choices of 2D materials, providing a general methodology to assess the usability of unexploited 2D materials.
Article
Chemistry, Physical
Vei Wang, Gang Tang, Ya-Chao Liu, Ren-Tao Wang, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Jun Nara, Wen Tong Geng
Summary: Two-dimensional materials have attracted attention for their unique physical properties and their ability to meet the demands of nanoscale devices. In this study, we conducted high-throughput calculations and screening to identify 73 direct-gap and 183 indirect-gap 2D nonmagnetic semiconductors based on criteria for thermodynamic, mechanical, dynamic, and thermal stabilities, as well as conductivity type. A database of these materials was created, providing a platform for computational modeling and design of new 2D semiconductors and heterostructures in applications such as photocatalysis and nanoscale devices. Additionally, a linear fitting model was proposed to accurately evaluate band gap, ionization energy, and electron affinity of 2D semiconductors with lower computational cost compared to hybrid DFT methods.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Physical
Xiaomin Xu, Zhipeng Sun, Xiaohu Wang, Zhirui Gao, Lixiu Guan, Shuo Zhang, Pu Chang, Junguang Tao
Summary: By utilizing PtBr3/WSe2 van der Waals heterostructures, the PtBr3 monolayer demonstrates high ferromagnetic order and can achieve a high Curie temperature, showing promise for significant impact in spintronic devices.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Mads Kruse, Urko Petralanda, Morten N. Gjerding, Karsten W. Jacobsen, Kristian S. Thygesen, Thomas Olsen
Summary: We performed a high throughput computational search in the C2DB and identified 63 ferroelectric materials, including 49 with in-plane polarization, 8 with out-of-plane polarization, and 6 with coupled in-plane and out-of-plane polarization. Most known 2D ferroelectrics were recovered and the predicted ones are accessible by direct exfoliation. About 25% of the materials showed a metastable state in the non-polar structure. We also discussed the case of VAgP2Se6, a magnetic pyroelectric material with switchable polarization coupled to magnetic excitation spectrum.
NPJ COMPUTATIONAL MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Farhad Soheilmoghaddam, Madeleine Rumble, Justin Cooper-White
Summary: Many existing clinical treatments are limited in their ability to completely restore decreased or lost tissue and organ function. The increasing demand for new medical interventions has led to the development of promising fields such as gene therapy, tissue engineering, and regenerative medicine. Success in these fields relies on biomaterials that provide necessary biological cues for cell fate, necessitating a shift towards rapid synthesis and characterization practices.
Article
Physics, Applied
Fei Li, Wenhui Wan, Yong Liu, Yanfeng Ge
Summary: In this study, the electronic structure and intrinsic magnetism of MNBr (M = Mo, Cr, V) monolayers were predicted using first-principles calculations. The results show that these monolayers exhibit intrinsic ferromagnetic half-metallic properties with wide half-metallic gaps. Monte Carlo simulations estimated the Curie temperatures of MoNBr, CrNBr, and VNBr to be 402 K, 673 K, and 120 K, respectively. These materials have potential for spintronic applications and their magnetic properties can be modulated by strain and carrier doping.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Engineering, Electrical & Electronic
Chenghuan Jiang, Kangjun Lu, Ruqian Wang, Qian Chen, Jinlan Wang
Summary: This study predicts the ferromagnetic ground state of the CrGa2Te4 monolayer with an alpha-FeGa2S4-1T phase and reveals its ferromagnetic half-metal properties and high Curie temperature. The further splitting of Cr orbitals results in a high-spin configuration of Cr2+ with an out-of-plane easy axis. This work expands our understanding of magnetic phenomena in 2D octahedral coordinated crystals.
ACS APPLIED ELECTRONIC MATERIALS
(2022)
Article
Physics, Multidisciplinary
Zeynep Demir Vatansever
Summary: In this study, extensive Monte Carlo simulations were used to investigate the magnetic properties of 2D V(2)O(3) monolayer. The critical temperature and critical exponents of the monolayer were obtained precisely using finite-size scaling tools. The results showed that the 2D V(2)O(3) monolayer belongs to the two-dimensional Ising universality class. Additionally, the hysteresis characteristics of the structure were examined, revealing that the V(2)O(3) monolayer is a hard ferromagnetic material with a high coercive field at room temperature.
Review
Chemistry, Multidisciplinary
Xabier Rodriguez-Martinez, Enrique Pascual-San-Jose, Mariano Campoy-Quiles
Summary: The discovery of novel high-performing materials in organic solar cells has rapidly increased efficiency, but traditional experimentation methods are unable to evaluate the vast catalog of materials efficiently. High-throughput experimental and computational methods are being utilized to accelerate the discovery of new materials, with machine-learning algorithms playing a key role in retrieving quantitative structure-activity relationships.
ENERGY & ENVIRONMENTAL SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Jingjuan Su, Yihang Bai, Puyuan Shi, Yufei Tu, Bing Wang
Summary: Recent experiments have shown that two-dimensional (2D) magnetism has attracted strong interest in advanced spintronics applications. However, the limited Curie temperature and magnetic anisotropy energy (MAE) hinder their potential applications. Through density functional theory calculations, we have predicted a stable 2D monolayer of Na3VAs2, which exhibits intrinsic ferromagnetic (FM) order and a high MAE (570 μeV per V atom). Monte Carlo simulation reveals that this monolayer has a Curie temperature (TC) of up to 305 K based on anisotropic Heisenberg mode. In addition, the 2D Na3VAs2 monolayer exhibits ideal half-metallic properties, which are maintained under various strains, and possesses good dynamic, thermal, and mechanical stability. The exceptional properties of the Na3VAs2 monolayer make it a promising candidate for spintronic devices.
RESULTS IN PHYSICS
(2023)
Article
Chemistry, Physical
Vaishnavi Vishnubhotla, Arnab Kabiraj, Aninda J. Bhattacharyya, Santanu Mahapatra
Summary: Researchers used ab initio calculations to study the polymorphism-driven alkali-ion binding process of borophene and discovered different nonidealities. They found that borophene is an outstanding candidate for magnesium-ion batteries but not so promising for sodium-ion storage.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Applied
Sanchali Mitra, Santanu Mahapatra
Summary: The insertion of a graphene layer in the interface between two-dimensional materials and metals can preserve the ideal Schottky-Mott rule, but inserting h-BN layer does not have the same effect. The interface between graphene and high work function metals is also not very effective. These quantum chemical insights are important for designing high-performance electronic devices based on newly developed materials.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
Sirsha Guha, Arnab Kabiraj, Santanu Mahapatra
Summary: Functional group-engineered monolayer transistors based on MXenes offer low-resistive contacts, making them a potential solution for downscaling CMOS technology. Through a computational pipeline, we identified 16 sets of complementary transistor configurations and simulated their current-voltage characteristics. The performance of these devices meets the requirements of the international roadmap for devices and systems, suggesting the potential of balanced-mode, functional-engineered MXene transistors for sub-decananometer technology scaling.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Sirsha Guha, Arnab Kabiraj, Santanu Mahapatra
Summary: Through a genetic algorithm-based structure searching technique, we have discovered a new boron cluster (P1) structure with silicon-like band gap and good dynamic and structural stability. The field-effect transistors based on this boron cluster structure exhibit balanced performance for both p-type and n-type transistors with a channel length of 10-3 nm, meeting the requirements of the International Roadmap for Devices and Systems (IRDS). This study may contribute to the experimental realization of the lightest high-performance transistor.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Physics, Applied
Sanchali Mitra, Santanu Mahapatra
Summary: Research using reactive molecular dynamics simulations and density-functional theory calculations reveals that the resistive switching process in Ni/monolayer h-BN/Ni devices involves adsorption of Ni ions at N vacancy centers, controlled by applying suitable bias, and the restoration of Ni ions can be achieved by changing temperature or applying reverse bias, providing insights for defect engineering in 2D materials.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Computer Science, Artificial Intelligence
Arnab Kabiraj, Tripti Jain, Santanu Mahapatra
Summary: In this study, we develop data-driven models for estimating the Curie temperature of 2D magnets using Monte Carlo simulation. The models consider different crystal types, exchange interactions, and anisotropy effects, and are trained using deep neural networks. The models achieve high testing R-2 scores and ensure a uniform final data distribution over a wide range of temperatures through a combination of learning from data and data from learning. Global and local analysis confirms the interpretability of the models, and it is demonstrated that Curie temperature can be accurately estimated using a first-principles-based approach.
Article
Physics, Applied
Vaishnavi Vishnubhotla, Sanchali Mitra, Santanu Mahapatra
Summary: Borophene, the lightest member of mono-elemental 2D materials family, has intriguing polymorphism and the 8-Pmmn polymorph stands out due to its unique tilted-Dirac fermions. However, the properties of interfaces between 8-Pmmn and metal substrates have not been explored yet, which is crucial for its application in electronic devices.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Shreeja Das, Arnab Kabiraj, Santanu Mahapatra
Summary: This study investigates the magnetic properties of commercially available Cr2C crystals at their monolayer limit and demonstrates their half metallicity properties beyond room temperature. By combining Cr2C with graphene and h-BN, high magnetoresistance effects are achieved. The dependence of magnetoresistance on metallic electrode materials and barrier layer thickness is also studied. The results suggest that Cr2C can be used as a building material for all-2D spintronic devices at room temperature.
Article
Chemistry, Multidisciplinary
Arnab Kabiraj, Santanu Mahapatra
Summary: In this study, a computational framework based on first-principles and machine learning is developed to evaluate and discover potential electrode materials for compact lithium-ion batteries and supercapacitors. Through computational assessment and experimental validation, various important materials for both devices are identified, providing a theoretical and experimental basis for next-generation energy storage systems.
CELL REPORTS PHYSICAL SCIENCE
(2022)
