1H and 1T polymorphs, structural transitions and anomalous properties of (Mo,W)(S,Se)2 monolayers: First-principles analysis

2D Materials

Volumn 2, Issue 3, 2015, Pages

  Singh, Anjali ^a   Shirodkar, Sharmila N ^a,b   Waghmare, Umesh V ^a  

^a JAWAHARLAL NEHRU CENTRE FOR ADVANCED SCIENTIFIC RESEARCH   (India)

^b HARVARD UNIVERSITY   (United States)

Author keywords

Density functional theory; Ferroelectricity; Metal to semiconductor transition; Monolayer; Polymorphism; Structural phase transition; Transition metal dichalcogenide

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELDS; ELECTRON IRRADIATION; ELECTRONIC STRUCTURE; FERROELECTRICITY; LAYERED SEMICONDUCTORS; MOLYBDENUM COMPOUNDS; MONOLAYERS; NANOTECHNOLOGY; POLYMORPHISM; SPECTROSCOPIC ANALYSIS; TRANSITION METALS; TUNGSTEN COMPOUNDS;

EXPERIMENTAL VERIFICATION; FIRST-PRINCIPLES CALCULATION; INTERMEDIATE STRUCTURES; METAL-SEMICONDUCTOR TRANSITIONS; METAL-TO-SEMICONDUCTOR TRANSITION; SPECTROSCOPIC SIGNATURES; STRUCTURAL PHASE TRANSITION; TRANSITION METAL DICHALCOGENIDES;

SULFUR COMPOUNDS;

EID: 84936079675     PISSN: None     EISSN: 20531583     Source Type: Journal    
DOI: 10.1088/2053-1583/2/3/035013     Document Type: Article

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