Tailoring 2d transition metal dichalcogenides for electronic applications

• Applicant: Professor Dr. Thomas Heine
• Co-Applicant: Professor Dr. Andras Kis
• Subject Area: Experimental Condensed Matter Physics
• Term: from 2012 to 2016
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 211502237

• Final Report Year: 2018

Final Report Abstract

Intrinsic properties of TMC monolayers: We have calculated the intrinsic properties of TMC monolayers. Besides screening a plethora of monolayers that can be formed by exfoliation of layered bulk materials and reporting their structure, band structure, relative stability, band gaps and effective masses, we have also predicted new classes of 2D crystals, most notably noble metal dichalcogenides. We also identified numerous topological phases of 2D crystals, including transition metal dichalcogenides and materials isostructural to silicene and silicane. Influence of Quantum Confinement: We have found strong quantum confinement effects in various layered materials, with most remarkable cases on noble-metal dichalcogenides, which may show a transition between semiconductor and metal when changing from mono- to bilaye. We also studied how quantum confinement imposed by electric fields and strain influence the electronic structure of 2D crystals. These results are summarized in a tutorial review. Influence of contacts: We have studied the influence of single-crystal contacts where strong quantum confinement makes bilayer metallic . Contacts with macroscopic metals have not been studied as those works arose in the literature after the project got approved. Collaboration with experiment: The field of 2D crystals is one where research is very fast. Therefore, we have not published original research on the proposed topics with the partner group during the funding period. However, we published a joint perspective and a recent work on healing defects in MoSe2.

Publications

• Strain-dependent modulation of conductivity in single-layer transition-metal dichalcogenides, Phys. Rev. B 87 (2013) 235434
  Ghorbani-Asl, M.; Borini, S.; Kuc, A. & Heine, T.
  
• An Atlas of Two-Dimensional Materials, Chem. Soc. Rev. 43 (2014) 6537-6554
  Miró, Pere; Audiffred, Martha & Heine, Thomas
  
• Electron Transport in MoWSeS Monolayers in Presence of an External Electric Field, Phys. Chem. Chem. Phys. 16 (2014) 11251-11255
  Zibouche, Nourdine; Philipsen, Pier; Heine, Thomas & Kuc, Agnieszka
  
• Transition metal chalcogenides: ultrathin inorganic materials with tunable electronic properties. Acc. Chem. Res. 48 (2015) 65-72
  Heine, Thomas
  
• Transition-Metal Dichalcogenides for Spintronic Applications, Ann. Phys. (Berlin) 526 (2014) 395-401
  Zibouche, Nourdine; Kuc, Agnieszka; Musfeldt, Janice & Heine, Thomas
  
• Two Dimensional Materials Beyond MoS2: Noble Transition Metal Dichalcogenides, Angew. Chem. Intl. Ed. Engl. 53 (2014) 3015–3018.; Angew. Chem. 126 (2014) 3059–3062
  Miró, Pere; Ghorbani‐Asl, Mahdi & Heine, Thomas
  
• Two-dimensional transition metal dichalcogenides with a hexagonal lattice: Room-temperature quantum spin Hall insulators, J. Phys. Rev. B 4 (2016) 035442
  Miró, Pere; Ghorbani‐Asl, Mahdi & Heine, Thomas
  
• A Single-Material Logical Junction Based on 2D Crystal PdS2, Adv. Materials 28 (2016) 853-856
  Ghorbani‐Asl, Mahdi; Kuc, Agnieszka; Miró, Pere & Heine, Thomas
  
• Electronic properties of transition-metal dichalcogenides, MRS Bulletin 40 (2015) 577-584
  Kuc, Agnieszka; Heine, Thomas & Kis, Andras
  
• Group 14 element based noncentrosymmetric quantum spin Hall insulators with large bulk gap, Nano Research (2015) 1-9
  Ma, Yandong; Kou, Liangzhi; Du, Aijun & Heine, Thomas
  
• Quantum spin Hall effect and topological phase transition in two-dimensional square transitionmetal dichalcogenides, Phys. Rev. B 92 (2015) 085427
  Ma, Yandong; Kou, Liangzhi; Li, Xiao; Dai, Ying; Smith, Sean C. & Heine, Thomas
  
• The electronic structure calculations of two-dimensional transitionmetal dichalcogenides in the presence of external electric and magnetic fields, Chem. Soc. Rev. 44 (2015) 2603-2614
  Kuc, Agnieszka & Heine, Thomas
  
• Precise and reversible band gap tuning in single-layer MoSe2 by uniaxial strain, Nanoscale 8 (2016) 2589-2593
  Island, Joshua O.; Kuc, Agnieszka; Diependaal, Erik H.; Bratschitsch, Rudolf; van der Zant, Herre S. J.; Heine, Thomas & Castellanos-Gomez, Andres
  
• Prediction of topological phase transition in X2-SiGe monolayers. Phys. Chem. Chem. Phys. 18 (2016) 3669-3674
  Juarez-Mosqueda, Rosalba; Ma, Yandong & Heine, Thomas
  
• Defect healing and charge transfer mediated valley polarization in MoS2/MoSe2/MoS2 trilayer van der Waals heterostructures, Nano Lett. 17 (2017), 4130-4136
  Surrente, Alessandro; Dumcenco, Dumitru; Yang, Zhuo; Kuc, Agnieszka; Jing, Yu; Heine, Thomas; Kung, Yen-Cheng; Maude, Duncan K.; Kis, Andras & Plochocka, Paulina