Speaker
Description
Dopant-dopant and dopant-vacancy complexes in diamond can be utilised in quantum computers, single-photon emitters, high-precision magnetic field sensing and nanophotonic devices. While some dopant-vacancy (e.g. N-V centre) complexes are well-studied, research on other dopant/vacancy clusters is focused mainly on defect detection, with minimal investigation into their electronic features or how to tune their electronic and optical properties. Moreover, the formation of cluster defects is often seen as undesirable, and their potential role in technological applications is overlooked.
In this work, we aim to reveal coupled structural electronic features of different dopant/vacancy configurations and their effect on the band gap of diamond-derived materials. We conduct a quantum mechanical investigation of diamond-based structures containing various types of cluster defects and dopant atoms in different concentrations. Moreover, we compare the results with systems containing a single dopant where relevant. Our findings reveal that doping with a p-type (n-type) dopant does not always lead to the creation of p-type (n-type) diamond structures, depending on the kind of cluster defect. We also identify quantum mechanical descriptors (e.g. charge redistribution) which are most suitable to tune the electronic band gap about the Fermi level for each defect type. We suggest how to choose suitable dopant atomic types, concentration and kind of aggregation to achieve the target electrical or optical effect. Finally, we discuss how the different cluster defects can be exploited in several technological applications such as transparent conductive materials, laser diodes, intermediate band photovoltaics and multi-colour emitters, among others.
This work provides a set of guidelines on how to achieve the desired electronic or optical properties of the material. Furthermore, we already present a variety of promising material options for specific applications which can be promptly used in the design of particular devices.
This work was supported by the project “The Energy Conversion and Storage“, funded as project No. CZ.02.01.01/00/22 008/0004617 by Programme Johannes Amos Commenius, call Excellent Research. This work was supported by the Ministry of Education, Youth and Sports of the Czech Republic through the e-INFRA CZ (ID:90254). The access to the computational infrastructure of the OP VVV funded project CZ.02.1.01/0.0/0.0/16 019/0000765 “Research Center for Informatics“ is also gratefully acknowledged.
