The electronic properties of C2N/antimonene heterostructure regulated by the horizontal and vertical strain, external electric field and interlayer twist (English)
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In:
Computational Materials Science
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232
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2023
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ISSN:
- Article (Journal) / Electronic Resource
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Title:The electronic properties of C2N/antimonene heterostructure regulated by the horizontal and vertical strain, external electric field and interlayer twist
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Contributors:
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Published in:
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Publication date:2023-11-20
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 232
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Computational modeling of grain boundary segregation: A reviewHu, Chongze / Dingreville, Rémi / Boyce, Brad L. et al. | 2023
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On the importance of Crystal Plasticity Finite Element discretisation for the identification of crack initiation in RCF using energy-based criteriaYu, Xikai / Xu, Yilun / Morales-Espejel, Guillermo / Dunne, Fionn / Dini, Daniele et al. | 2023
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Phenomenon of anti-driving force during grain boundary migrationYu, Tingting et al. | 2023
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Insight into effect of high pressure on the structural, electronic, and optical properties of KH2PO4Sun, Zhixin / Dong, Hang / Yin, Yaohui / Wang, Ai / Fan, Zhen / Jin, Guangyong / Xin, Chao et al. | 2023
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Scrutinize the physical attributes of thermodynamically and elastically stable double perovskite oxides Ba2CdXO6 (X = Mo, U) for optoelectronics, photocatalytic and green technologyMurtaza, Hudabia / Munir, Junaid / Ghaithan, Hamid M. / Ain, Qurat ul / Ahmed, Abdullah Ahmed Ali / Qaid, Saif M.H. et al. | 2023
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DFT study on zeolites’ intrinsic Brønsted acidity: The case of BEAGueci, Laura / Ferrante, Francesco / Bertini, Marco / Nania, Chiara / Duca, Dario et al. | 2023
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Electronic and structural properties of hydrogen adsorption on γ-Graphyne and γ-BNyneQuej, C. / Medina, J. / Canto, G. / Casais-Molina, M.L. / Cab, C. / Tapia, A. et al. | 2023
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Development of an interatomic potential for L12 precipitates in Fe–Ni–Al alloysHayakawa, Sho / Xu, Haixuan et al. | 2023
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O- and OH-induced dopant segregation in single atom alloy surfaces: A combined density functional theory and machine learning studyHipolito, Anne Nicole P. / Palmero, Marianne A. / Ordillo, Viejay Z. / Shimizu, Koji / Putungan, Darwin B. / Santos-Putungan, Alexandra B. / Ocon, Joey D. / Watanabe, Satoshi / Pilario, Karl Ezra S. / Padama, Allan Abraham B. et al. | 2023
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Modeling of solid solution strengthening in FCC alloys: Atomistic simulations, statistical models and elastic continuous approachesGeslin, Pierre-Antoine et al. | 2023
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Illuminating the mechanical responses of amorphous boron nitride through deep learning: A molecular dynamics studyJu, Shin-Pon / Huang, Chao-Chuan / Chen, Hsing-Yin et al. | 2023
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A parametric study into the influence of Taylor-type scale-bridging artifacts on accuracy of multi-level crystal plasticity finite element models for Mg alloysWeiss, Jacob / Savage, Daniel J. / Knezevic, Marko et al. | 2023
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Site preference and elastic properties of L21-Ni2TiAl doped with refractory metal elements from first principlesXie, Shuyi / Xu, Bin / Zhang, Cong / Faraz Khan, Dil / Jiang, Xue / Zhang, Ruijie / Wang, Yongwei / Yin, Haiqing / Qu, Xuanhui et al. | 2023
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Machine learning aided process design of Fe-Cr-Ni-Al/Ti multi-principal element alloys for excellent mechanical propertiesXu, Kang / Zhang, Li / Bai, Chun-yan / Tu, Jian / Luo, Jin-ru et al. | 2023
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The electronic properties of C2N/antimonene heterostructure regulated by the horizontal and vertical strain, external electric field and interlayer twistZhang, Y. / Deng, X.Q. / Jing, Q. / Zhang, Z.S. et al. | 2023
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Unveiling the CO adsorption capabilities of biphenylene network monolayers through DFT calculationsLima, K.A. Lopes / Ribeiro, L.A. Junior et al. | 2023
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Self-supervised learning of spatiotemporal thermal signatures in additive manufacturing using reduced order physics models and transformersFernandez-Zelaia, Patxi / Dryepondt, Sebastien N. / Ziabari, Amir Koushyar / Kirka, Michael M. et al. | 2023
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Effect of alloying elements on interfacial properties and mechanical behavior of Mg/WC systems: A first-principles studyLi, Xiaohan / Li, Yan / Xu, Jinhan / Gong, Junjie / Wang, Yongxin / Chen, Zheng et al. | 2023
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Molecular dynamics study on wetting behavior of aluminum plates with different surface energies by microstructure differenceHuang, Yuhua / Ye, Xia / Yang, Xiaohong / Kuang, Mingxin / Xu, Kaijie et al. | 2023
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Theoretical insight on the effect of middle layer specifications on electronic properties of SnS2/MX2/SnS2 Trilayer heterostructure (M = Mo, w; X = S, Se, Te)Tiwari, Aditya / Singh, Arunabh / Bahadursha, Naresh / Das, Subhajit / Chakraborty, Sudipta / Kanungo, Sayan et al. | 2023
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Spline-based neural network interatomic potentials: Blending classical and machine learning modelsVita, Joshua A. / Trinkle, Dallas R. et al. | 2023
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Deep learning interatomic potential for thermal and defect behaviour of aluminum nitride with quantum accuracyLi, Tao / Hou, Qing / Cui, Jie-chao / Yang, Jia-hui / Xu, Ben / Li, Min / Wang, Jun / Fu, Bao-qin et al. | 2023
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DA-VEGAN: Differentiably Augmenting VAE-GAN for microstructure reconstruction from extremely small data setsZhang, Yichi / Seibert, Paul / Otto, Alexandra / Raßloff, Alexander / Ambati, Marreddy / Kästner, Markus et al. | 2023
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Functionalized carbophenes as high-capacity versatile gas adsorbents: An ab initio studyJunkermeier, Chad E. / Larmand, Evan / Morais, Jean-Charles / Kobebel, Jedediah / Lavarez, Kat / Adra, R. Martin / Yang, Jirui / Diaz, Valeria Aparicio / Paupitz, Ricardo / Psofogiannakis, George et al. | 2023
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Tunable valley polarization in two-dimensional H-HfI2/T-VBrCl van der Waals heterostructureBai, Congling / Li, Jia / Yang, Can / Liu, Xiaoli / Liu, Ze / Mao, Xiujuan / Shi, Junjie et al. | 2023
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Multiscale modeling of shape memory polymers foams nanocompositesSalman, M. / Schmauder, S. et al. | 2023
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Role of atomistic modeling in bioinspired materials design: A reviewZhang, Ning et al. | 2023
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Graph neural networks for predicting structural stability of Cd- and Zn-doped -CsPbI3Eremin, Roman A. / Humonen, Innokentiy S. / Kazakov, Alexey A. / Lazarev, Vladimir D. / Pushkarev, Anatoly P. / Budennyy, Semen A. et al. | 2023
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Towards automatic feature extraction and sample generation of grain structure by variational autoencoderJi, Ye / Koeppe, Arnd / Altschuh, Patrick / Rajagopal, Deepalaxmi / Zhao, Yinghan / Chen, Weijin / Zhang, Yi / Zheng, Yue / Nestler, Britta et al. | 2023
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Theoretically evaluating transition metal activated two-dimensional bilayer tetragonal AlN nanosheet for high-performance HER/OER/ORR electrocatalystsZhang, Kun / Pan, Min / Liu, Zhixiao / Wang, Jiaming / Wang, Yujie / Deng, Huiqiu et al. | 2023
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Ab-initio study of quaternary Heusler alloys LiAEFeSb (AE = Be, Mg, Ca, Sr or Ba) and prediction of half-metallicity in LiSrFeSb and LiBaFeSbSharma, Jay Kumar / Dhamija, Arpita / Pal, Anand / Kumar, Jagdish et al. | 2023
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The hardness and electrical conduction in TiB2 and MgB2: Computational insightsZhang, Sitong / Feng, Xing / Yang, Guochun / Wen, Bin et al. | 2023
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Ab-initio and Monte Carlo studies of magnetic and magnetocaloric properties of antiperovskite MnAlNKerrai, Hamza / Zaim, Ahmed / Kerouad, Mohamed et al. | 2023
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Theoretical insights into the physical properties of a new 211 MAX phase V2ZnC under high pressureTian, Hui / He, Xin / Wang, Jian / Meng, Haiyan / Shen, Longhai / Wu, Lijun / Qi, Dongli / Li, Quanjun / An, Peng / Peng, Zhenbo et al. | 2023
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Editorial Board| 2024
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Ballistic properties of highly stretchable graphene kirigami pyramidMoura, Alirio / Ipaves, Bruno / Galvao, Douglas S. / da Silva Autreto, Pedro Alves et al. | 2023
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Modeling of hysteretic response of porous piezo/ferroelectric ceramicsStirbu, Radu Stefan / Mitoseriu, Liliana et al. | 2023
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First principles study of quantum dots-sensitized solar cells using Type-II core/shell quantum dots as efficient sensitizersDu, Ning / Chen, Hongshan et al. | 2023
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Reaction mechanisms in hydrated magnesium silicate glass investigated by Ab-Initio methods and MetadynamicsBouty, Olivier et al. | 2023
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The contribution of Cr and Ni to hydrogen absorption energy in Fe-Cr-Ni austenitic systems: A first-principles studyMoriyama, Junichiro / Takakuwa, Osamu / Yamaguchi, Masatake / Ogawa, Yuhei / Tsuzaki, Kaneaki et al. | 2023
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Phase-field dislocation dynamics simulations of temperature-dependent glide mechanisms in niobiumJones, M.R. / Fey, L.T.W. / Beyerlein, I.J. et al. | 2023
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Corrigendum to “Chlorinated phosphorene for energy application” [Comput. Mater. Sci. 231 (2024) 112625]Hassani, Nasim / Yagmurcukardes, Mehmet / Peeters, Francois M. / Neek-Amal, Mehdi et al. | 2023
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Machine learning based models to investigate the thermoelectric performance of carbon nanotube-polyaniline nanocompositesEbrahimibagha, Dariush / Arroyo Armida, Sergio / Datta, Shubhabrata / Ray, Mallar et al. | 2023
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Tetragonal BN monolayer: A high-performance anode material for lithium-ion batteriesXiong, Xin / Lu, Zheng / Liu, Chun-Sheng / Ye, Xiao-Juan et al. | 2023
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Insights from symmetry: Improving machine-learned models for grain boundary segregationBorges, Y. / Huber, L. / Zapolsky, H. / Patte, R. / Demange, G. et al. | 2023
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Atomistic mechanism of AlCu thin film alloy growth on trenched Si substrateLablali, M. / Mes-adi, H. / Eddiai, A. / Mazroui, M. et al. | 2023