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In this work we investigate the effects of ambient exposure on CVD grown PdSe 2  and correlate density functional theory calculations of various physisorption and chemisorption binding energies and band structures to the observed changes in the electrical transport. Pristine PdSe 2  is n-type due to intrinsic selenium vacancies, but shows increased p-type conduction and decreased n-type conduction as a function of ambient aging during which various aging mechanisms appear to be operative. Short term aging ( 430 h), there is a total suppression of n-type conduction, which is attributed to a dissociative adsorption/reaction of the O 2  molecules to atomic O and subsequent PdO 2  formation. XPS confirms the presence of PdO 2  in long term aged flakes. At these extended aging times, the low temperature anneal restores low n-type conduction and suppresses p-type conduction due to the low thermal stability of PdO 2  which, in agreement with XPS measurements, sublimates during the anneal. Thus PdSe 2  devices can be processed into device architectures in standard laboratory environments if atmospheric exposure times are limited to on the order of 1 week.

Exploring the air stability of PdSe2 via electrical transport measurements and defect calculations