In recent years, density functional theory (DFT) has become a major field for modulating the electronic structure of atoms and molecules, playing a leading role due to the efficiency and accuracy in its results. Through quantum mechanical modeling, DFT computations aid researchers to evaluate the geometric, photovoltaic and optoelectronic properties of molecules; crystals; biological matter; bulk materials; and nano devices. In recent years, organic (π-conjugated) systems such as small molecules, oligomers, and polymers, have received significant attention in optoelectronic and photovoltaic materials owing to their significant properties. In fact, π-electronic conjugated chromophores produce the benefits of improved optical nonlinearity and accelerated optical response. Recently, organic systems are efficiently utilized to improve the PCE of solar cells. Indeed, NFAs are the most auspicious photovoltaic materials due to their lower cost and improved efficiency compared with fullerene based solar cells, owing to their high absorption coefficient, near optimum band gap, and manufacturability.
Nowadays, extensive research efforts have been made to develop novel organic chromophores via structural tailoring and their photovoltaic and optoelectronic properties are investigated through DFT. This study has become a hot topic of research throughout the world and produces significant findings. Many researchers are working now-a-days on organic compounds (acceptors acceptor- donor-acceptor (A-D-A) acceptor-π-spacer–acceptor (A-π-A) structures) with fine-tuning energy levels, absorption and charge dispersions for improving PCEs values. The different modifications with efficient electrons with drawing units’ significantly tune the photovoltaic properties of solar cells. Further, NLO studies of proposed aforementioned materials is frequently hard to interpret by experimental techniques at the molecular/nano-levels. Modification in their intrinsic properties and chemical transitions are usually concealed through solvent, aggregation and other colligative effects. DFT approaches have attested to be a productive substitute for probing such compounds and can grant guidelines in order to design materials with potent intrinsic properties. Moreover, the proposed research is based on modeling of hybrid materials through DFT. The remarkably important advantage to DFT based functionals is a significant enhancement in computational certainty beyond the extra enhancement in computing time. DFT based sophisticated methods are mostly considered to be standard levels in chemistry for numerous applications.
The focus of current research topic is to explore innovative research ideas in molecular modeling of π-conjugated materials for a variety of NLO, photovoltaic and optoelectronics applications. This research topic may include but are not limited to
• Molecular engineering of numerous new NLO and photovoltaic organic materials via the redistribution of various electron withdrawing, donating and π-linkers groups of synthesized reference molecules.
• The structure-property relationship and the influence of various groups (electron withdrawing, donating and π-linkers) on the photovoltaic, electronic, and photo physical behavior of the designed scaffold will be explored through DFT.
• A comparative analysis will also be developed between above mentioned properties with the reported synthesized reference chromophore.
• A large variety of sophisticated functionals of density functional theory (DFT) may be utilized with different basis sets to execute photovoltaic, electronic, and photo physical behavior.
The types of manuscripts in this Research Topic are focusing on Original Research articles, Perspectives and Reviews (including Mini Reviews).
Keywords:
Structural modifications; Density functional theory; Electronic structure calculations; Photovoltaic properties; Organic solar cells; NLO materials
Important Note:
All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.
In recent years, density functional theory (DFT) has become a major field for modulating the electronic structure of atoms and molecules, playing a leading role due to the efficiency and accuracy in its results. Through quantum mechanical modeling, DFT computations aid researchers to evaluate the geometric, photovoltaic and optoelectronic properties of molecules; crystals; biological matter; bulk materials; and nano devices. In recent years, organic (π-conjugated) systems such as small molecules, oligomers, and polymers, have received significant attention in optoelectronic and photovoltaic materials owing to their significant properties. In fact, π-electronic conjugated chromophores produce the benefits of improved optical nonlinearity and accelerated optical response. Recently, organic systems are efficiently utilized to improve the PCE of solar cells. Indeed, NFAs are the most auspicious photovoltaic materials due to their lower cost and improved efficiency compared with fullerene based solar cells, owing to their high absorption coefficient, near optimum band gap, and manufacturability.
Nowadays, extensive research efforts have been made to develop novel organic chromophores via structural tailoring and their photovoltaic and optoelectronic properties are investigated through DFT. This study has become a hot topic of research throughout the world and produces significant findings. Many researchers are working now-a-days on organic compounds (acceptors acceptor- donor-acceptor (A-D-A) acceptor-π-spacer–acceptor (A-π-A) structures) with fine-tuning energy levels, absorption and charge dispersions for improving PCEs values. The different modifications with efficient electrons with drawing units’ significantly tune the photovoltaic properties of solar cells. Further, NLO studies of proposed aforementioned materials is frequently hard to interpret by experimental techniques at the molecular/nano-levels. Modification in their intrinsic properties and chemical transitions are usually concealed through solvent, aggregation and other colligative effects. DFT approaches have attested to be a productive substitute for probing such compounds and can grant guidelines in order to design materials with potent intrinsic properties. Moreover, the proposed research is based on modeling of hybrid materials through DFT. The remarkably important advantage to DFT based functionals is a significant enhancement in computational certainty beyond the extra enhancement in computing time. DFT based sophisticated methods are mostly considered to be standard levels in chemistry for numerous applications.
The focus of current research topic is to explore innovative research ideas in molecular modeling of π-conjugated materials for a variety of NLO, photovoltaic and optoelectronics applications. This research topic may include but are not limited to
• Molecular engineering of numerous new NLO and photovoltaic organic materials via the redistribution of various electron withdrawing, donating and π-linkers groups of synthesized reference molecules.
• The structure-property relationship and the influence of various groups (electron withdrawing, donating and π-linkers) on the photovoltaic, electronic, and photo physical behavior of the designed scaffold will be explored through DFT.
• A comparative analysis will also be developed between above mentioned properties with the reported synthesized reference chromophore.
• A large variety of sophisticated functionals of density functional theory (DFT) may be utilized with different basis sets to execute photovoltaic, electronic, and photo physical behavior.
The types of manuscripts in this Research Topic are focusing on Original Research articles, Perspectives and Reviews (including Mini Reviews).
Keywords:
Structural modifications; Density functional theory; Electronic structure calculations; Photovoltaic properties; Organic solar cells; NLO materials
Important Note:
All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.