The kinetics of carbon pair formation in silicon prohibits reaching thermal equilibrium

Deák, Péter and Udvarhelyi, Péter and Thiering, Gergő and Gali, Ádám (2023) The kinetics of carbon pair formation in silicon prohibits reaching thermal equilibrium. NATURE COMMUNICATIONS, 14 (1). No-361. ISSN 2041-1723

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Abstract

Thermal equilibrium is reached when the system assumes its lowest energy. This can be hindered by kinetic reasons; however, it is a general assumption that the ground state can be eventually reached. Here, we show that this is not always necessarily the case. Carbon pairs in silicon have at least three different configurations, one of them (B-configuration) is the G photoluminescence centre. Experiments revealed a bistable nature with the A-configuration. Electronic structure calculations predicted that the C-configuration is the real ground state; however, no experimental evidence was found for its existence. Our calculations show that the formation of the A- and B-configurations is strongly favoured over the most stable C-configuration which cannot be rea- lized in a detectable amount before the pair dissociates. Our results demon- strate that automatized search for complex defects consisting of only the thermodynamically most stable configurations may overlook key candidates for quantum technology applications.

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