{'fraction_non_alphanumeric': 0.02759276879162702, 'fraction_numerical': 0.015223596574690771, 'mean_word_length': 5.152046783625731, 'pattern_counts': {'":': 0, '<': 0, '<?xml version=': 0, '>': 0, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
The study of interaction and charge transfer at black phosphorus–metal interfaces

Using density-functional theory, we analyze the potential barrier, charge transfer and atomic orbital overlap at the metal-black phosphorus interface in an optimized structure to understand how efficiently carriers could be injected from a metal contact to the black phosphorus. We investigate a monolayer black phosphorus directly in contact with five representative metal substrates Ag(1 1 1), Au(1 1 1), Al(1 1 1), Cu(1 1 1) or Zn(0 0 0 1), having varying work functions but each with minimal lattice mismatch with the black phosphorus overlayer. We find that the contact nature is ohmic versus Schottky. For different kinds of contact, Cu and Al show better conductivity than the other metals. The dependence of the barrier height exhibits partial Fermi-level pinning character. These findings may prove to be instrumental in the future design of BP-based electronics, as well as in exploring novel catalysts for hydrogen production and related chemical processes.