Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 125, Issue 45, Pages 25165-25174Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.1c05973
Keywords
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Funding
- EPSRC [EP/K035746/1, EP/M000605/1]
- BCFN: The Zutshi Smith Scholarship, University of Bristol
- EPSRC [EP/K035746/1] Funding Source: UKRI
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The study shows that tin adsorption on diamond surfaces can result in high adsorption energies, leading to negative electron affinity (NEA) similar to H-terminated and alkali metal/metal oxide-terminated diamond surfaces. Tin has the potential to be an efficient termination of diamond surfaces, with possible applications in the future.
Many metal and metal oxide terminations have resulted in imparting negative electron affinity (NEA) to various diamond surfaces, especially diamond (100), and lowering the surface work function considerably. Tin, having many interesting properties in both metallic and oxide forms and being nontoxic and abundant, has the potential of being an efficient termination of diamond for interesting surface properties. Density functional theory is used to assess tin adsorption on the bare and oxygen-terminated diamond (100) surface. Quarter and half monolayer coverages of tin were found to be the most stable coverages in the case of both bare and oxygen-terminated diamond, resulting in large adsorption energies (up to -6.5 eV on the oxygen-terminated surface with an electron affinity up to -1.5 eV), comparable to the results obtained for H-terminated and alkali metal/metal oxide-terminated diamond surfaces. The electrostatic potential and density of states calculations suggest a stronger covalent bonding between the surface species along with the shift in the electron density toward or in the vicinity of surface carbon atoms, which leads to NEA. These results lay a foundation for any future investigation into this novel termination.
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