Atomistic Detail of the Formation of WSO and WSeO Janus Monolayers and Their Role for Cation Selection: Toward Effective Materials for Environmental Remediation.

ABSTRACT: Transition metal dichalcogenides (TMDs), in their 2D form, are a family of semiconductors with great versatility and several applications, spanning from environmental, energy, electronics, and even spintronics. This work focuses on WS₂ and WSe₂ monolayers (MLs) and their oxidation process to obtain WSO and WSeO using quantum mechanical calculations. The oxidation occurs in well-ordered thermodynamically viable diagonal patterns. There is also a lattice parameter reduction with a linear behavior when going from WS₂/WSe₂ toward WSO/WSeO; this fact is directly related to the electronegativity of the chalcogen species (Se > S > O). All oxidized structures exhibited bonds with mixed covalent and ionic characteristics, with the W-O bond displaying the

SUBMITTER: Guerrero-Sanchez J 

PROVIDER: S-EPMC12489664 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature