Open AccessRe‐Dichalcogenides: Resolving Conflicts of Their Structure–Property Relationship
Author(s) -
Hasan Md. Nur,
Sorgenfrei Felix,
Pan Nivedita,
Phuyal Dibya,
AbdelHafiez Mahmoud,
Pal Samir Kumar,
Delin Anna,
Thunström Patrik,
Sarma D. D.,
Eriksson Olle,
Karmakar Debjani
Publication year - 2022
Publication title -
advanced physics research
Language(s) - English
Resource type - Journals
ISSN - 2751-1200
DOI - 10.1002/apxr.202200010
Subject(s) - electronic structure , density functional theory , atomic orbital , anisotropy , ligand field theory , condensed matter physics , divergence (linguistics) , semiconductor , electronic band structure , materials science , physics , theoretical physics , quantum mechanics , electron , spectral line , linguistics , philosophy
ReX 2 (X = S, Se) remains a copious source of controversies and unanswered questions due to its widely contrasting experimental and theoretical results. With the help of comparative first‐principles electronic structure and phonon calculations, the correct structures for both systems are established, which minimize the apparent divergence of different experimental results. It is demonstrated that ReS 2 and ReSe 2 are neither iso‐structural nor iso‐electronic. The contributions of the in‐plane and out‐of‐plane orbitals at the band‐edges of the bulk and monolayers are coordinated with their anisotropic optical response. Under moderately high pressure, both of these systems are observed to undergo a semiconductor to metal transition. With the help of a combined full‐potential density functional theory and multiplet ligand field theory (DFT+MLFT) approach, the X‐ray spectral properties of these two systems are analyzed in the light of their intricate differences of optimized structures and electronic correlations.