Force field development and parametricisation for defective hexagonal boron nitride

Operation co-funded by EU cohesion policy (European Social Fund (ESF)) under the programme EU Structural Funds Investments - LT - ERDF/ESF/CF/YEI (2014LT16MAOP001), managing authority: Finansų ministerija. The source names no beneficiary for this operation. Location: Vilnius County (NUTS LT011); Lithuania. Budget: total eligible expenditure EUR 1,877.93; EU co-financing EUR 1,877.93 (co-financing rate 100%), as stated by the source. Runs 2019-07-01 to 2019-08-31. Source: Kohesio, EU cohesion policy projects managed by national and regional authorities (not CORDIS); selected because its summary names quantum technology. Summary from Kohesio (English machine translation by the source): The project is designed to develop the student’s abilities by participating in summer practice. The main task of the project is to create a field of force that characterises the interactions of atoms with sufficient precision to model multilayered hexagonal boron nitride (h-BN) systems with impurity and linear defects. The research and use of h-BN, other two-dimensional (2D) and layered materials in the next generation of optoelectronics devices is an important topic of research. The emission of single photons from defects opens up opportunities for h-BN quantum computing, quantum communication and quantum metrology. Unfortunately, to date, there is a debate on the exact mechanism for the emission of h-BN single photons. Knowing this single photon emission mechanism, it would be possible to develop and optimise compact and efficient quantum optoelectronics devices. During chemical vapour deposition (CVD), the cultivation of h-BN inevitably leads to various point defects, dislocations, crystalline domain boundaries, and experimental results indicate quantum emissions in areas where these defects occur. Existing force fields have so far been well parametricised only for h-BN monolayer systems that are free from impurity defects, but ab-initio calculations indicate that these defects are unlikely due to high formation energy. During the project, the student will modify and develop software codes for research of impurity defects in multilayered hexagonal boron nitride (h-BN) systems. These systems would be more similar to laboratory-generated h-BN samples, where the presence of impurity, spot, linear defects and interactions between layers could explain the important phenomena observed in experiments. These results will give important insights into existing effects in the research and allow us to move closer to the discovery of the quantum emission mechanism.

Original source.

Source: Kohesio (EU cohesion policy projects), European Commission, Directorate-General for Regional and Urban Policy (DG REGIO). Retrieved 2026-10-21. Licence: CC0 1.0 (Cohesion Open Data Platform, dataset 2014-2020 Kohesio projects). Selected metadata, adapted presentation; the publisher's record is authoritative. No endorsement by the source is implied. Licence: public domain dedication (CC0 1.0).

AI-assisted summary: The project focuses on developing a force field for modeling multilayered hexagonal boron nitride systems with defects, co-funded by the EU under the ESF. It ran from July 1 to August 31, 2019, in Vilnius County, Lithuania, with a total budget of EUR 1,877.93. Suggested technology pillar: enabling. Generated by AI from the public source text; it may contain errors and the original source is authoritative.