Article
Chemistry, Physical
Sanggyu Chong, Federico Grasselli, Chiheb Ben Mahmoud, Joe D. Morrow, Volker L. Deringer, Michele Ceriotti
Summary: Machine learning models for molecules and materials commonly decompose the global target quantity into local contributions, allowing large-scale simulations and interpretation of individual chemical environments. However, the sensitivity of these contributions to training strategy and model architecture should be carefully considered. In this study, a quantitative metric called LPR is introduced to assess the robustness of locally decomposed predictions, and strategies to enhance LPR are presented.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Spencer Dahl, Toshihiro Aoki, Amitava Banerjee, Blas Pedro Uberuaga, Ricardo H. R. Castro
Summary: Lithium-ion batteries are crucial for improving energy storage solutions, and understanding the stability of interfaces plays a key role in enhancing battery capacity and cyclability. Chemical modification of interfaces offers the opportunity to create metastable states in cathodes to inhibit degradation. Atomistic simulations are effective in evaluating dopant interfacial segregation trends and can be used as a predictive tool for cathode design. The study investigated the segregation potential and stabilization effect of dopants in LiCoO(2) through computational analysis of surfaces and grain boundaries.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Fabian Goehler, Shrinidhi Ramasubramanian, Sanam Kumari Rajak, Niels Roesch, Adrian Schuetze, Susanne Wolff, Dmitri Leo Mesoza Cordova, David C. Johnson, Thomas Seyller
Summary: Controlling charge carrier concentrations remains a challenge in the application of quasi-two-dimensional materials. In this study, different stacking combinations of PbSe and VSe2 were investigated using X-ray photoelectron spectroscopy. The PbSe layers act as electron donors and become metallic when combined with a larger number of VSe2 layers. The data suggests a potential charge density wave transition, but further studies using spatially resolved techniques are encouraged.
Article
Chemistry, Physical
Qun Li, Kaisi Liu, Siwei Gui, Jiabin Wu, Xiaogang Li, Zaifang Li, Hongrun Jin, Hui Yang, Zhimi Hu, Wenxi Liang, Liang Huang
Summary: Co-doped CaMn3O6 nanowires synthesized via molten-salt method exhibit excellent electrocatalytic performance for hydrogen evolution reaction, showing promising prospect for the development of cost-effective earth-abundant metal-based electrocatalysts.
Article
Thermodynamics
Paul Desmarchelier, Albert Beardo, F. Xavier Alvarez, Anne Tanguy, Konstantinos Termentzidis
Summary: Using wave-packet propagation simulations and molecular dynamics, this study investigates the heat flux distribution in silicon nanowires. The study shows that the radial distribution of heat flux can be described by the hydrodynamic heat equation, revealing a Poiseuille-like profile. The addition of a shell does not alter the shape of the heat flux distribution, but modifies the maximum heat flux at the center of the nanowire. Furthermore, the study identifies a heat flux depletion length in pristine or core-shell nanowires. The parameters of the mesoscopic model are discussed in terms of microscopic properties.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2022)
Article
Chemistry, Physical
Javad Shirani, Sinan Abi Farraj, Shuaishuai Yuan, Kirk H. Bevan
Summary: This work explores the relative accuracy of a hybrid functional in predicting redox properties while satisfying the general form of Koopmans' theorem. Through direct comparison and first-principles calculations, it is found that employing a total energy difference approach can provide theoretically robust estimates of redox energies when using hybrid functionals.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Zhiyi Wang, Jixin Wu, Yanming Wang
Summary: The growth process of Ge crystals catalyzed by Au was investigated through molecular dynamics simulations, establishing relationships between the overall Ge growth rate and synthesis conditions. The dynamic behaviors of Ge atoms near the liquid-solid interface were captured, and the interface properties were linked to the surface morphologies to explain the observed orientation-dependent growing modes.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Engineering, Chemical
Yiting Li, Qianglong Fang, Yang Shen, Shuqin Zhang, Xiaodong Yang, Lanzhi Ye, Liang Chen
Summary: In this study, the effects of different interstitial defects and vacancy defects on the electronic structure of Al0.5Ga0.5N nanowires were investigated using density functional theory calculations. The results revealed that only the formation of an N interstitial defect is thermally stable, and the introduction of different defects leads to nanowires with different characteristics. Additionally, the introduction of defects causes a decrease in the conduction band minimum, resulting in a decrease in work function and an increase in electron affinity of the nanowires. The calculation of the partial density of states further showed the significant impact of interstitial defects on the electron density.
Article
Chemistry, Multidisciplinary
Hanh Thi Thu Tran, Phi Minh Nguyen, Hoa Van Nguyen, Tet Vui Chong, Vladimir Bubanja, Hoang Van Vo
Summary: This study investigated the hydrogen adsorption on two-dimensional silicon carbide using molecular dynamics and density functional theory. The preferred hydrogen location was found to be on top of silicon atoms. The interaction energies and stability of different configurations were analyzed. The results provide guidance for the application of hydrogenated two-dimensional silicon carbide in optoelectronic manufacturing innovation.
Article
Chemistry, Multidisciplinary
Haonan Zhang, Amanda S. Barnard
Summary: This study compared supervised and unsupervised learning results on gold nanoparticles, finding that model selection is unaffected by descriptors but sensitive to particle description. Atomistic descriptors offered a more detailed interpretation and outperformed crystallographic descriptors, even in challenging multi-classification scenarios.
Article
Multidisciplinary Sciences
Harish Devaraj, Md Naim Jahangir, Zhongwei Gao, Chih-hung Chang, Rajiv Malhotra
Summary: The study reveals that during thermal fusion, there is a high rotation of silver nanowires, accelerating the growth of inter-NW necks; surface diffusion and dislocation generation are identified as the key mechanisms behind this acceleration; an analytical model is formulated and validated to accurately predict the growth trends.
ADVANCED THEORY AND SIMULATIONS
(2021)
Article
Chemistry, Multidisciplinary
Lars F. Klepzig, Leon Biesterfeld, Michel Romain, Andre Niebur, Anja Schlosser, Jens Huebner, Jannika Lauth
Summary: This study demonstrated a direct synthesis route for 2D cubic rock salt structure PbSe nanoplatelets, with controllable lateral size tuning achieved by controlling temperature and adding octylamine. Post-synthetic treatment significantly improved the photoluminescence quantum yield of the PbSe nanoplatelets, while reducing the surface trap related PL contribution.
NANOSCALE ADVANCES
(2022)
Article
Chemistry, Inorganic & Nuclear
Fatima Safieddine, Fouad El Haj Hassan, Michel Kazan
Summary: In this study, the FP-LAPW thorn lo method was used to investigate the properties of Ga2O3, including structural, electronic, elastic, optical, thermodynamic, and transport properties. The results show that Ga2O3 has potential applications in optoelectronics and thermoelectrics.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Yang Shen, Mingpu Qin, Guang-Ming Zhang
Summary: We investigated the microscopic mechanism of charge order in the parent compound of infinite-layer nickelate superconductors using a minimal three-legged model. Our findings suggest that the presence of a free electron chain enhances the charge order observed in undoped nickelates, leading to a long-range charge order with period 3. The spin excitation has a small energy gap and the electron pair-pair correlation indicates an instability of superconductivity even at half-filling.
Article
Nanoscience & Nanotechnology
Chen Wang, Yan Zhu, Yihan Ling, Yansheng Gong, Rui Wang, Huanwen Wang, Jun Jin, Ling Zhao, Beibei He
Summary: Solid oxide electrolysis cells (SOECs) have great potential for CO2 reduction reactions (CO2RR), but their practicality is limited by slow kinetics and durability. A novel medium-entropy perovskite, Sr-2(Fe(1.0)Ti(0.25)Cr(0.25)Mn(0.2)5Mo(0.25))O6-delta (SFTCMM), is proposed as a potential electrode material for symmetrical SOECs, which shows improved performance in CO2RR kinetics and stability.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Electrical & Electronic
Fan Chen, Hesameddin Ilatikhameneh, Yaohua Tan, Gerhard Klimeck, Rajib Rahman
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2018)
Article
Engineering, Electrical & Electronic
Hesameddin Ilatikhameneh, Tarek A. Ameen, ChinYi Chen, Gerhard Klimeck, Rajib Rahman
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2018)
Article
Chemistry, Multidisciplinary
Peng Wu, Tarek Ameen, Huairuo Zhang, Leonid A. Bendersky, Hesameddin Ilatikhameneh, Gerhard Klimeck, Rajib Rahman, Albert V. Davydov, Joerg Appenzeller
Article
Engineering, Electrical & Electronic
Tarek A. Ameen, Hesameddin Ilatikhameneh, Patrick Fay, Alan Seabaugh, Rajib Rahman, Gerhard Klimeck
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2019)
Article
Physics, Applied
Timothy B. Boykin, Prasad Sarangapani, Gerhard Klimeck
JOURNAL OF APPLIED PHYSICS
(2019)
Article
Nanoscience & Nanotechnology
Tingting Shen, Daniel Valencia, Qingxiao Wang, Kuang-Chung Wang, Michael Povolotskyi, Moon J. Kim, Gerhard Klimeck, Zhihong Chen, Joerg Appenzeller
ACS APPLIED MATERIALS & INTERFACES
(2019)
Article
Engineering, Electrical & Electronic
Yuanchen Chu, Shang-Chun Lu, Nadim Chowdhury, Michael Povolotskyi, Gerhard Klimeck, Mohamed Mohamed, Tomas Palacios
IEEE ELECTRON DEVICE LETTERS
(2019)
Article
Physics, Applied
Jana M. Meyer, Jan Scharnetzky, Matthias Berl, Werner Wegscheider, Maik Hauser, Werner Dietsche, Kuang-Chun Wang, Gerhard Klimeck, Lars Tiemann, Robert H. Blick
JOURNAL OF APPLIED PHYSICS
(2019)
Article
Chemistry, Multidisciplinary
Chin-Sheng Pang, Chin-Yi Chen, Tarek Ameen, Shengjiao Zhang, Hesameddin Ilatikhameneh, Rajib Rahman, Gerhard Klimeck, Zhihong Chen
Article
Physics, Applied
Prasad Sarangapani, Yuanchen Chu, James Charles, Gerhard Klimeck, Tillmann Kubis
PHYSICAL REVIEW APPLIED
(2019)
Article
Physics, Applied
Yuanchen Chu, Jingjing Shi, Kai Miao, Yang Zhong, Prasad Sarangapani, Timothy S. Fisher, Gerhard Klimeck, Xiulin Ruan, Tillmann Kubis
APPLIED PHYSICS LETTERS
(2019)
Article
Engineering, Electrical & Electronic
Chin-Yi Chen, Hesameddin Ilatikhameneh, Jun Z. Huang, Gerhard Klimeck, Michael Povolotskyi
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2020)
Article
Engineering, Electrical & Electronic
Chin-Yi Chen, Hsin-Ying Tseng, Hesameddin Ilatikhameneh, Tarek A. Ameen, Gerhard Klimeck, Mark J. Rodwell, Michael Povolotskyi
Summary: The design of THJ-TFETs addresses the low ON-current challenge of TFETs, but faces limitations due to fabrication challenges with respect to device dimensions and material interfaces. The performance of the original THJ-TFET design is improved by engineering the doping profile to boost resonant tunneling efficiency, resulting in better SS and ON-current. Quantum transport simulations are employed to optimize THJ-TFET design in this study, considering the complexity of devices with multiple quantum wells and material interfaces in the tunneling junction.
IEEE TRANSACTIONS ON ELECTRON DEVICES
(2021)
Article
Nanoscience & Nanotechnology
Wan Sik Hwang, Pei Zhao, Sung Geun Kim, Rusen Yan, Gerhard Klimeck, Alan Seabaugh, Susan K. Fullerton-Shirey, Huili Grace Xing, Debdeep Jena
NPJ 2D MATERIALS AND APPLICATIONS
(2019)
Proceedings Paper
Computer Science, Theory & Methods
Gerhard Klimeck
2019 8TH MEDITERRANEAN CONFERENCE ON EMBEDDED COMPUTING (MECO)
(2019)