article · Diamond and Related Materials
This research investigates suitable metallic electrodes for diamond semiconductors by modelling twenty different metallic sheets placed on diamond (111) surfaces. Using density functional theory simulations, the study evaluates metal adhesion on pristine, oxygen-terminated, and hydrogen-terminated diamond surfaces. Adhesion strength is assessed through the work of separation, whilst electrical contact behaviour is determined by analysing the density of states around the Fermi level and the presence of in-gap peaks. The results reveal that titanium placed on a pristine diamond surface provides the strongest combination of Ohmic contact and robust adhesion. Furthermore, both titanium and chromium deposited on oxygenated diamond surfaces yield the strongest adhesion while establishing good Schottky contacts.
Diamond is a promising material for high-performance semiconductor devices, but integrating reliable metallic contacts remains a fundamental challenge. Identifying which metals adhere strongly and form desirable electrical connections helps researchers design more stable and efficient electronic interfaces, providing guidance for future diamond-based device fabrication.
This is early-stage computational research that could inform semiconductor device designers and materials engineers developing diamond-based electronics. While it identifies titanium and chromium as promising electrode candidates for Ohmic and Schottky contacts, real-world deployment will require physical fabrication and experimental testing to validate these theoretical findings.
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We explore possible candidates for metallic electrodes of diamond semiconductor from twenty kinds of metallic sheets on oxygen- or hydrogen-terminated diamond (111) surface as well as pristine one. Their adhesion strengths and electric characteristics of contacts (i.e. either Ohmic, Schottky or neither) are both considered as figures of merit. The former is measured as work of separation, Wsep, obtained from density functional theory (DFT) simulations. The latter is inferred from DOS (density of states) analysis based on DFT, by checking whether or not the in-gap peak disappears and if there is a large DOS around the Fermi level. We found that (1) Ti on pristine surface has both the best Ohmic contact and fairly strong adhesion and (2) Ti and Cr on oxygenated surfaces have the strongest adhesion with good Schottky contact.
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DOI: 10.1016/j.diamond.2017.12.008
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