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Title: Semiconductor-to-metal phase transition in monolayer ZrS{sub 2}: GGA+U study

We report structural and electronic properties of ZrS{sub 2} monolayer within density functional theory (DFT) by inclusion of Hubbard on-site Coulomb and exchange interactions. The importance of on-site interactions for both ZrS{sub 2} bulk and monolayer has been highlighted that significantly improves the electronic band-gap. It is demonstrated that mechanical strain induces structural phase transition that results in semiconductor-to-metal transition in monolayer ZrS{sub 2}. This phenomenon has important implications in technological applications such as flexible, low power and transparent electronic devices.
Authors:
;  [1] ;  [2] ;  [3] ;  [4]
  1. Physics Department, Panjab University Chandigarh-160014 (India)
  2. Valparaiso University Valparaiso, IN (United States)
  3. Michigan Technological University Houghton, MI (United States)
  4. Himachal Pradesh University Shimla-171005 (India)
Publication Date:
OSTI Identifier:
22490445
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COULOMB FIELD; DENSITY FUNCTIONAL METHOD; ELECTRONIC EQUIPMENT; ENERGY GAP; EXCHANGE INTERACTIONS; HUBBARD MODEL; INCLUSIONS; PHASE TRANSFORMATIONS; SEMICONDUCTOR MATERIALS; STRAINS; ZIRCONIUM SULFIDES