Mitigation of the internal p-n junction in CoS2 -contacted FeS2 single crystals: Accessing bulk semiconducting transport

Bryan Voigt, Bhaskar Das, David M. Carr, Debmalya Ray, Moumita Maiti, William Moore, Michael Manno, Jeff Walter, Eray S. Aydil, Chris Leighton

Research output: Contribution to journalArticlepeer-review


Pyrite FeS2 is an outstanding candidate for a low-cost, nontoxic, sustainable photovoltaic material, but efficient pyrite-based solar cells are yet to materialize. Recent studies of single crystals have shed much light on this by uncovering a p-type surface inversion layer on n-type (S-vacancy doped) crystals, and the resulting internal p-n junction. This leaky internal junction likely plays a key role in limiting efficiency in pyrite-based photovoltaic devices, also obscuring the true bulk semiconducting transport properties of pyrite crystals. Here, we demonstrate complete mitigation of the internal p-n junction in FeS2 crystals by fabricating metallic CoS2 contacts via a process that simultaneously diffuses Co (a shallow donor) into the crystal, the resulting heavy n doping yielding direct Ohmic contact to the interior. Low-temperature bulk transport studies of controllably Co- and S-vacancy doped semiconducting crystals then enable a host of previously inaccessible observations and measurements, including determination of donor activation energies (which are as low as 5 meV for Co), observation of an unexpected second activated transport regime, realization of electron mobility up to 2100cm2V-1s-1, elucidation of very different mobilities in Co- and S-vacancy-doped cases, and observation of an abrupt temperature-dependent crossover to bulk Efros-Shklovskii variable-range hopping, accompanied by an unusual form of nonlinear Hall effect. Aspects of the results are interpreted with the aid of first-principles electronic structure calculations on both Co- and S-vacancy-doped FeS2. This work thus demonstrates unequivocal mitigation of the internal p-n junction in pyrite single crystals, with important implications for both future fundamental studies and photovoltaic devices.

Original languageEnglish (US)
Article number025405
JournalPhysical Review Materials
Issue number2
StatePublished - Feb 2021

ASJC Scopus subject areas

  • General Materials Science
  • Physics and Astronomy (miscellaneous)


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