Strain and electric field engineering of electronic structures and Schottky contact of layered graphene/Ca(OH)2 heterostructure

• Published in: Superlattices and microstructures 2019-09, Vol.133, p.106185, Article 106185
• Main Authors: Nguyen, Chuong V., Thuan, Doan V., Phuc, Huynh V., Hoi, Bui D., Hieu, Nguyen N., Amin, Bin, Pham, Khang D.
• Format: Article
• Language: English
• Subjects: Calcium hydroxide; DFT calculations; Graphene; Schottky and Ohmic contacts
• ISSN: 0749-6036; 1096-3677
• DOI: 10.1016/j.spmi.2019.106185

In this work, we propose an ultrathin graphene/Ca(OH)2 van der Waals heterostructure (vdWH) and investigate its structural stability, electronic structures and Schottky contact types modulation by ab initio calculations. Our results show the preservation of graphene and Ca(OH)2 intrinsic electronic properties in graphene/Ca(OH)2 vdWH, which is mainly characterized by the physicoadsorption interaction with the binding energy of -33.37 meV per carbon atom. Ca(OH)2 monolayer stacking on graphene to form the vdWH forms the p-type Schottky contact and opens a valuable graphene’s band gap of 9.7 meV, suggesting its promising application in high speed nanoelectronic devices. Furthermore, electric field and vertical strain can be used to modulate the Schottky contact from the p-type to the n-type one and to Ohmic contact. These predictions demonstrate the potential candidate of the G/Ca(OH)2 vdWH for future nanoelectronic applications. •Intrinsic electronic properties of graphene and Ca(OH)2 monolayer are well preserved in their vdWH.•G/Ca(OH)2 vdWH forms a p-type Schottky contact with small Schottky barrier of 0.78 eV.•A band gap of 9.7 meV has opened in graphene, making it promising application in high speed nanoelectronic devices.•Electric field and strain can tune a transformation from p-type to n-type Schottky contact and to Ohmic contact.