TY - JOUR
T1 - Progress and challenges in understanding of photoluminescence properties of carbon dots based on theoretical computations
AU - Langer, Michal
AU - Paloncýová, Markéta
AU - Medveď, Miroslav
AU - Pykal, Martin
AU - Nachtigallová, Dana
AU - Shi, Baimei
AU - Aquino, Adélia J.A.
AU - Lischka, Hans
AU - Otyepka, Michal
N1 - Funding Information:
We are grateful for support from the School of Pharmaceutical Science and Technology (SPST), Tianjin University, Tianjin, China, including computer time on the SPST computer cluster Arran. This work was supported by the Center for Integrated Nanotechnologies (Project No. 2019BC0064), an Office of Science User Facility operated for the U.S. Department of Energy Office of Science by Los Alamos National Laboratory (Contract No. 89233218CNA000001 ) and Sandia National Laboratories (Contract No. DE-NA-0003525). We also gratefully acknowledge support from the Ministry of Education, Youth and Sports of the Czech Republic, Operational Programme for Research, Development and Education of the European Regional Development Fund (Project No. CZ.02.1.01/0.0/0.0/16_019/0000754), ERC (project No. 683024 from the European Union's Horizon 2020 ) and Internal Student Grant Agency of the Palacký University in Olomouc, Czech Republic (IGA_PrF_2020_022). DN acknowledges support by the Czech Science Foundation (19-27454X).
Funding Information:
We are grateful for support from the School of Pharmaceutical Science and Technology (SPST), Tianjin University, Tianjin, China, including computer time on the SPST computer cluster Arran. This work was supported by the Center for Integrated Nanotechnologies (Project No. 2019BC0064), an Office of Science User Facility operated for the U.S. Department of Energy Office of Science by Los Alamos National Laboratory (Contract No. 89233218CNA000001) and Sandia National Laboratories (Contract No. DE-NA-0003525). We also gratefully acknowledge support from the Ministry of Education, Youth and Sports of the Czech Republic, Operational Programme for Research, Development and Education of the European Regional Development Fund (Project No. CZ.02.1.01/0.0/0.0/16_019/0000754), ERC (project No. 683024 from the European Union's Horizon 2020) and Internal Student Grant Agency of the Palack? University in Olomouc, Czech Republic (IGA_PrF_2020_022). DN acknowledges support by the Czech Science Foundation (19-27454X).
Publisher Copyright:
© 2020 Elsevier Ltd
PY - 2021/3
Y1 - 2021/3
N2 - Carbon dots (CDs), including graphene quantum dots, carbon nanodots, carbon quantum dots, and carbonized polymer dots, belong to extensively studied nanomaterials with a very broad application potential resulting from their bright photoluminescence (PL), high (photo)stability, low toxicity and great biocompatibility. However, the design of CDs with tailored properties is still hampered by a fairly limited understanding of the CD PL, which stems from their rather complex structure and variability of the PL centers. Theoretical calculations provide valuable insights into the nature of the excited states and the source of PL. In this review, we focus on state-of-the-art theoretical methods for the description of absorption and PL of CDs and their limitations, along with providing an overview of theoretical studies addressing structural models and the electronic structure of various types of CDs in the context of their overall optical properties. Besides the assessment of the current state of knowledge, we also highlight the opportunity for further advancements in the field.
AB - Carbon dots (CDs), including graphene quantum dots, carbon nanodots, carbon quantum dots, and carbonized polymer dots, belong to extensively studied nanomaterials with a very broad application potential resulting from their bright photoluminescence (PL), high (photo)stability, low toxicity and great biocompatibility. However, the design of CDs with tailored properties is still hampered by a fairly limited understanding of the CD PL, which stems from their rather complex structure and variability of the PL centers. Theoretical calculations provide valuable insights into the nature of the excited states and the source of PL. In this review, we focus on state-of-the-art theoretical methods for the description of absorption and PL of CDs and their limitations, along with providing an overview of theoretical studies addressing structural models and the electronic structure of various types of CDs in the context of their overall optical properties. Besides the assessment of the current state of knowledge, we also highlight the opportunity for further advancements in the field.
KW - Absorption
KW - Carbon dots
KW - Photoluminescence
KW - Structure
KW - Theoretical calculations
UR - http://www.scopus.com/inward/record.url?scp=85098687773&partnerID=8YFLogxK
U2 - 10.1016/j.apmt.2020.100924
DO - 10.1016/j.apmt.2020.100924
M3 - Review article
AN - SCOPUS:85098687773
VL - 22
JO - Applied Materials Today
JF - Applied Materials Today
SN - 2352-9407
M1 - 100924
ER -