Ab-initio calculation of point defect equilibria during heat treatment: Nitrogen, hydrogen, and silicon doped diamond

Mubashir Mansoor, Mehya Mansoor, Maryam Mansoor, Ammar Aksoy, Sinem Nergiz Seyhan, Betül Yıldırım, Ahmet Tahiri, Nuri Solak, Kürşat Kazmanlı, Zuhal Er, Kamil Czelej*, Mustafa Ürgen

*Bu çalışma için yazışmadan sorumlu yazar

Araştırma sonucu: Dergiye katkıMakalebilirkişi

10 Atıf (Scopus)

Özet

Point defects in diamond are responsible for a wide range of optoelectronic properties, making it crucial to engineer defect concentrations for novel applications. However, considering the plethora of defects in co-doped semiconducting and dielectric materials and the dependence of defect formation energies on heat treatment parameters, process-design based on an experimental trial and error approach is not an efficient strategy. This makes it necessary to explore computational pathways for predicting defect equilibria during heat treatments. By considering nitrogen, hydrogen, and silicon doped diamond, we have investigated the pressure dependence of defect formation energies and calculated the defect equilibria during heat treatment of diamond through ab-initio calculations. We have plotted monolithic-Kröger-Vink diagrams for various defects, representing defect concentrations based on process parameters, such as temperature and partial pressure of gases used during heat treatments of diamond. The method demonstrated predicts the majority of experimental data, such as nitrogen aggregation path leading towards the formation of the B center, annealing of the B, H3, N3, and NVHx centers at ultra high temperatures, the thermal stability of the SiV center, and temperature dependence of NV concentration. We demonstrate the possibility of designing heat treatments for diamond and other semiconducting or dielectric materials through ab-initio modeling of defect equilibria.

Orijinal dilİngilizce
Makale numarası109072
DergiDiamond and Related Materials
Hacim126
DOI'lar
Yayın durumuYayınlandı - Haz 2022

Bibliyografik not

Publisher Copyright:
© 2022 Elsevier B.V.

Finansman

We are very grateful for the fruitful communications with Dr. Cristoph Freysoldt, Dr. René Windiks, Professor Servet Timur, and Professor Tolga Birkandan. We also appreciate the artwork provided by Wilma Van Der Giessen for our graphical abstract. The computational resources for this study have been provided by the National Center for High-Performance Computing of Turkey (UHeM) under grant number 1008852020, the High Performance Computing facilities of the Interdisciplinary Centre for Mathematical and Computational Modeling (ICM) under Grant No. GB79-16, and Poznan Supercomputing and Networking Centre (PSNC) under Grant No. 482. for which we are thankful. Kamil Czelej also acknowledges the financial support from the Polish National Science Centre, under contract no. UMO-2019/32/C/ST3/00093. We are very grateful for the fruitful communications with Dr. Cristoph Freysoldt, Dr. René Windiks, Professor Servet Timur, and Professor Tolga Birkandan. We also appreciate the artwork provided by Wilma Van Der Giessen for our graphical abstract. The computational resources for this study have been provided by the National Center for High-Performance Computing of Turkey (UHeM) under grant number 1008852020, the High Performance Computing facilities of the Interdisciplinary Centre for Mathematical and Computational Modeling (ICM) under Grant No. GB79-16, and Poznan Supercomputing and Networking Centre (PSNC) under Grant No. 482., for which we are thankful. Kamil Czelej also acknowledges the financial support from the Polish National Science Centre , under contract no. UMO-2019/32/C/ST3/00093 .

FinansörlerFinansör numarası
National Center for High-Performance Computing of Turkey
Poznan Supercomputing and Networking Centre482
Ulusal Yüksek Başarımlı Hesaplama Merkezi, Istanbul Teknik Üniversitesi1008852020
Narodowe Centrum NaukiUMO-2019/32/C/ST3/00093
Institut de Cardiologie de MontréalGB79-16
Interdyscyplinarne Centrum Modelowania Matematycznego i Komputerowego UW

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