Structure and electronic properties of tin monoxide (SnO) and lithiated SnO terminated diamond (1 0 0) and its comparison with lithium oxide terminated diamond

Modification of the Surface Structure and Electronic Properties of Diamond (100) with Tin as a Surface Termination: A Density Functional Theory Study

“…PDOS calculations are performed using the OptaDOS code in CASTEP to show the density of electronic states for individual atoms in the optimized structure. The adsorption of Sn on the bare and oxygenated diamond (100) results in a significant decrease in the WF, as has been seen experimentally also, and NEA which occurs because of a shift in the electron density between the surface atoms . In the case of Sn adsorption on the bare diamond surface, a simple explanation of a surface dipole, as mentioned in the earlier sections, can explain the mechanism of this shift, however, as has been seen in the case of OTD, any explanation to this phenomenon demands a further support.…”

“…It is the trend in the NEA that is important here not the absolute value as GGA is known to produce wrong estimates of electron affinity. Because the value of 0.40 is very small (very close to the negative scale), and it has been experimentally seen that the sub-ML Sn adsorption leads to NEA on the surface of diamond (100) along with the fact that all other adsorption configurations (in the above Tables and ) result in NEA, hence it could be said that Sn leads to NEA on the surface of diamond (100) in most of the stable configurations. It can be concluded that Sn prefers ketone-terminated oxygen on the surface of diamond than the ether-terminated one as can be seen from the larger adsorption energy values in the tables.…”

“…Green balls represent carbon atoms while red balls and orange balls represent oxygen and tin atoms, respectively. Adopted with modification from ref .…”

“…Theoretically, ether-terminated diamond has been found to be the most stable form of OTD as has been found in our study as well. OTD has been seen to possess a PEA of up to 2.7 and 3.8 eV with large adsorption energies per atom in the case of ether and ketone terminations, respectively. ,− Experimentally, we have found the PEA value of 0.89 eV per atom for OTD . This has resulted in O being studied as a potential candidate in quantum sensing and electrochemical applications along with other elements like boron , and so on.…”

“…Various metal and metal oxide terminations of diamond surfaces have been explored, , backed by the fact that oxygen inclusion results in the formation of stronger surface dipoles because of the increased sticking coefficient between the metal atom and the surface carbon atom. , Research has mostly focused on a certain group of elements as potential termination of the diamond surface. Alkaline metals, alkaline-earth metals, and transition metals have been a focus of most studies both theoretically and experimentally. ,,,− There are only a few studies that have focused on other elements like Al, Si, Ge, F, Sn, and so on, ,,− which have been shown to impart NEA to the diamond surface. The same-group elements with Sn like Si and Ge have experimentally been studied as the surface terminations on diamond (100).…”