Atomistic simulation of the electronic states of adatoms in monolayer MoS2

TL;DR

This study uses density functional theory to investigate how various adatoms affect the electronic properties of monolayer MoS2, identifying stable configurations and induced electronic states.

Contribution

It provides a systematic analysis of adatom positions and their electronic effects on monolayer MoS2, which was not comprehensively explored before.

Findings

Identification of most stable adatom configurations

Characterization of adatom-induced electronic states

Insights into dopant state emergence

Abstract

Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider the 1st (Li, Na, K) and 7th (F, Cl, Br) column atoms and metals (Sc, Ti, Ta, Mo, Pd, Pt, Ag, Au). Three high symmetry sites for the adatom on the surface of monolayer MoS2 are examined as starting points to search for the most energetically stable configuration for each adatom-monolayer MoS2 system, as well as the type of associated bonding. For the most stable adatom positions, we characterize the emergence of adatom-induced electronic states including any dopant states.