Intrinsic Defect-Induced Local Semiconducting-to-Metallic Regions Within Monolayer 1T-TiS<sub>2</sub> Displayed by First-Principles Calculations and Scanning Tunneling Microscopy

Intrinsic Defect-Induced Local Semiconducting-to-Metallic Regions Within Monolayer 1T-TiS<sub>2</sub> Displayed by First-Principles Calculations and Scanning Tunneling Microscopy

Using density functional theory (DFT) and scanning tunneling microscopy (STM), the intrinsic point defects, formation energy, and electronic structure of 1T-TiS<sub>2</sub> were investigated. Defect systems include single-atom vacancies, interstitial and adatom additions, and direct atom...

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Bibliographic Details
Main Authors: P. J. Keeney, P. M. Coelho, J. T. Haraldsen
Format: Article
Language:English
Published: MDPI AG 2025-03-01
Series:Crystals
Subjects:
density functional theory
scanning tunneling microscopy
surface defects
first-principles calculations
Online Access:https://www.mdpi.com/2073-4352/15/3/243
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