First-principles calculations to investigate electronic structure and optical properties of 2D MgCl2 monolayer

• Published in: Superlattices and microstructures Vol. 162; p. 107132
• Main Authors: Mahida, H.R., Patel, Abhishek, Singh, Deobrat, Sonvane, Yogesh, Thakor, P.B., Ahuja, Rajeev
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.02.2022
• Subjects: 2D monolayer MgCl 2 material; 2D monolayer MgCl2 material; Electronic properties; First-principles calculations; Optical properties; Phonon dispersion; Structural stability; First-principles calculations; Electronic properties; Structural stability; 2D monolayer MgCl2 material; Phonon dispersion; Optical properties

In the present work, we have concentrated on the structural, electronic, and optical properties of single-layer phase MgCl2. When bulk MgCl2 reduces to monolayer form, then it exhibited indirect to direct bandgap transformation. The result indicates that the monolayer MgCl2 exhibits insulating chara...