This study aimed to investigate the HS molecule adsorption on the pristine and X-doped phosphorene (X = first-row transition metal) using DFT+U method. The doping of X atoms on the phosphorene has been evaluated from energetic and electronics aspects. The binding energy values and the results of projected density of states (PDOS) analysis revealed that Ti-, V-, Fe-, and Sc-doped phosphorene have more capability to adsorb HS molecule in comparison with other systems. Moreover, the cohesive energy values showed that these (Ti, V, Fe, and Sc) doped surfaces are also energetically feasible.
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| http://dx.doi.org/10.1007/s00894-021-04787-0 | DOI Listing |
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