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In silico screening for As/Se-free ovonic threshold switching materials

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npj Computational Materials 2023年第1期9卷 1359-1366页

作者： Sergiu Clima Daisuke Matsubayashi Taras Ravsher Daniele Garbin Romain Delhougne Gouri Sankar Kar geoffrey pourtois imec Kapeldreef 75B-3001 LeuvenBelgium Device Technology Research&Development Center Future Memory Development DepartmentKIOXIA CorporationShin-sugita-cho 8Isogo-kuYokohamaJapan KU Leuven Celestijnenlaan 200DB-3001 LeuvenBelgium

Restricted use of hazardous environmental chemicals is one important challenge that the semiconductor industry needs to face to improve its *** threshold switching(OTS)ternary compound materials used in memory selector devices contain As and *** these elements out of these materials requires significant research *** facilitate this process,we performed systematic material screening for As/Se-free ternary materials,based on ab-initio *** limit the large amount of possible chemical compositions to fewer promising candidates,we used physics-based material parameter filters like material stability,electronic properties,or change in *** OTS gauge concept is introduced as a computed parameter to estimate the probability of a material to show an OTS *** a result,we identified 35 As/Se-free ternary alloy compositions for stand-alone OTS memory applications,as well as 12 compositions for RRAM selector *** work aims seeding the development of As/Se-free OTS materials.

关键词： alloy ternary free

Silicene nanoribbons on transition metal dichalcogenide substrates： Effects on electronic structure and ballistic transport

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Nano Research 2016年第11期9卷 3394-3406页

作者： Bas van den Broek Michel Houssa Augustin Lu geoffrey pourtois Valery Afanas'ev Andre Stesmans Semiconductor Physics Laboratory Department of Physics and Astronomy University of Leuven Celestijnenlaan 200 D B-3001 Leuven Belgium imec 75 Kapeldreef B-3001 Leuven Belgium Department of Chemistry Plasmant Research Group University of Antwerp B-2610 Wilrijk-Antwerp Belgium

The idea of stacking multiple monolayers of different two-dimensional materials has become a global pursuit. In this work a silicene armchair nanoribbon of width W and van der Waals-bonded to different transition-metal dichalcogenide （TMD） bilayer substrates MoX2 and WX2, where X = S, Se, Te is considered. The orbital resolved electronic structure and ballistic transport properties of these systems are simulated by employing van der Waals-corrected density functional theory and nonequilibrium Green＇s functions. We find that the lattice mismatch with the underlying substrate determines the electronic structure, correlated with the silicene buckling distortion and ultimately with the contact resistance of the two-terminal system. The smallest lattice mismatch, obtained with the MoTe2 substrate, results in the silicene ribbon properties coming close to those of a freestanding one. With the TMD bilayer acting as a dielectric layer, the electronic structure is tunable from a direct to an indirect semiconducting layer, and subsequently to a metallic electronic dispersion layer, with a moderate applied perpendicular electric field.

关键词： silicene transition metal dichalcogenides van der Waals heterostructure electronic structure ballistic transport

Hole-doping induced ferromagnetism in 2D materials

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npj Computational Materials 2022年第1期8卷 2180-2189页

作者： Ruishen Meng Lino da Costa Pereira Jean-Pierre Locquet Valeri Afanas’ev geoffrey pourtois Michel Houssa Department of Physics and Astronomy KU LeuvenCelestijnenlaan 200DLeuvenB-3001Belgium imec Kapeldreef 75B-3001LeuvenBelgium

Two-dimensional(2D)ferromagnetic materials are considered as promising candidates for the future generations of spintronic ***,2D materials with intrinsic ferromagnetism are ***,high-throughput first-principles simulations are performed to screen 2D materials that present a non-magnetic to a ferromagnetic transition upon hole doping.A global evolutionary search is subsequently performed to identify alternative possible atomic structures of the eligible candidates,and 122 materials exhibiting a hole-doping induced ferromagnetism are *** energetic and dynamic stability,as well as magnetic properties under hole doping are investigated *** of these 2D materials are metal halides,followed by chalcogenides,oxides,and nitrides,some of them having predicted Curie temperatures above 300 *** exchange interactions responsible for the ferromagnetic order are also *** work not only provides theoretical insights into hole-doped 2D ferromagnetic materials,but also enriches the family of 2D magnetic materials for possible spintronic applications.

关键词： ferromagnetic doping materials

Vibrational properties of silicene and germanene

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Nano Research 2013年第1期6卷 19-28页

作者： Emilio Scalise Michel Houssa geoffrey pourtois B. van den Broek Valery Afanas'ev andAndr Stesmans Semiconductor Physics Laboratory Department of Physics and Astronomy University of Leuven Celestijnenlaan 200 D B-3001 Leuven Belgium IMEC 75 Kapeldreef B-3001 Leuven Belgium Department of Chemistry PLASMANTresearch group University of Antwerp Universiteitsplein 1 B-2610 Wilrijk-Antwerp Belgium

The structural and vibrational properties of two-dimensional hexagonal silicon （silicene） and germanium （germanene） are investigated by means of first-principles calculations. It is predicted that the silicene （germanene） structure with a small buckling of 0.44 ,~ （0.7/k） and bond lengths of 2.28 ,~ （2.44 .~） is energetically the most favorable, and it does not exhibit imaginary phonon mode. The calculated non-resonance Raman spectra of silicene are characterized by a main peak at about 575 cm-1, namely the G-like peak. For germanene, the highest peak is at about 290 cm-1. Extensive calculations on armchair silicene nanoribbons and armchair germanene nanoribbons are also performed, with and without hydrogenation of the edges. The studies reveal other Raman peaks mainly distributed at lower frequencies than the G-like peak which could be attributed to the defects at the edges of the ribbons, thus not present in the Raman spectra of non-defective silicene and germanene. Particularly the Raman peak corresponding to the D mode is found to be located at around 515 cm-1 for silicene and 270 cm-1 for germanene. The calculated G-like and the D peaks are likely the fingerprints of the Raman spectra of the low-buckled structures of silicene and germanene.

关键词： silicene germanene vibrational properties Raman spectra 2D nanolattice first-principles calculation

Topological to trivial insulating phase transition in stanene

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Nano Research 2016年第3期9卷 774-778页

作者： Michel Houssa Bas van den Broek Konstantina Iordanidou Anh Khoa Augustin Lu geoffrey pourtois Jean-Pierre Locquet Valery Afanas'ev Andre Stesmans Department of Physics and Astronomy University of Leuven Celestijnenlaan 200D B-3001 Leuven Belgium imec 75 Kapeldreef B-3001 Leuven Belgium

Electronic properties of stanene, the Sn counterpart of graphene are theoretically studied using first-principles simulations. The topological to trivial insulating phase transition induced by an out-of-plane electric field or by quantum confinement effects is predicted. The results highlight the potential to use stanene nanoribbons in gate-voltage controlled dissipationless spin-based devices and are used to set the minimal nanoribbon width for such devices, which is typically approximately 5 nm.

关键词： two-dimensional (2D)materials topological insulators density functional theory(DFT) simulations electronic structure

*** Concludes with Great Success

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China & The World Cultural Exchange 2010年第4期76卷 4-9页

作者： Christophe pourtois Marcelle Rabinowicz

Europalia is a major international arts festival held every other year to celebrate one invited country’s cultural heritage. Founded in 1969, this biennial festival is celebrated

关键词：文化遗产布鲁塞尔新闻报道周边国家电影节比利时艺术聚光灯

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多面孔情绪整体表征:容量有限的知觉加工

多面孔情绪整体表征:容量有限的知觉加工