【摘 要】
：
The structural and electronic properties of a series of new efficient blue-emitting platinum(Ⅱ)phosphorescent complexes with tridentate ligands have been investigated theoretically in comparison to ex
【机 构】
：
State Key Laboratory of Supramolecular Structure and Materials,Jilin University,2699 Qianjin Avenue,
论文部分内容阅读
The structural and electronic properties of a series of new efficient blue-emitting platinum(Ⅱ)phosphorescent complexes with tridentate ligands have been investigated theoretically in comparison to experimental work by Li group[1].Both DFT and TDDFT with PBE0[2] functional are employed to study the ground and excited states properties of Pt(Ⅱ)complexes.The absorption and emission process are investigated by analyzing the allowed optical transitions.The calculated absorption and emission spectra are in agreement well with the experimental results.The factors that influence phosphorescence efficiency are discussed,which hint us for design novel deep blue phosphorescent platinum(Ⅱ)complexes.
其他文献
DFT/TDDFT investigation was performed on the electronic structures,basic photophysical properties and phosphorescence efficiency of a series of blue-emitting Ir(Ⅲ)complexes bearing two conjugated and
The stimuli-responsive molecular shuttles have received considerable attention due to their potential applications in the creation of artificial molecular machines and electronic devices.In this work,
The modification of the electronic structure of bilayer MoS2 by an external electric field can have potential applications in optoelectronics and valleytronics.Nevertheless,the underlying physical mec
We have investigated the electronic structure and carrier mobility of armchair and zigzag single-walled MoS2 nanotubes using density functional theory combined with Boltzmann transport method with rel
Recently,the synthesis,properties,modifications,and applications of TiO2 nanomaterials have attracted much research attention.Here,based on extensive density functional theory calculations,we explore
Control of doping is crucial for enhancing the thermoelectric(TE)efficiency of a material.Whereas,doping of organic semiconductors often reduces their mobilities,making it challenging to optimize the
The application of the thermochromic material VO2 is restricted by its high critical temperature of metal-insulator transition(MIT)at about 68 ℃,unfavorable color,short service life,and unsatisfactory
The structural and electronic properties of an organic dye C258 adsorbed onto the TiO2(101)surface with two adsorption modes,monodentate(Mha)and bidentate bridging(BBH),have been investigated by using
A new series of superalkali-based alkalides,i.e.,Li3+(calix[4]pyrrole)M-,Li3O+(calix[4]pyrrole)M-,and M3O+(calix[4]pyrrole)K-(M = Li,Na,and K),have been theoretically designed and investigated by mean
Here,we explore the enhanced photocatalytic mechanism for the hybrid g-C3N4/MoS2 nanocomposites for the first time by performing extensive density functional theory calculations.The calculated band al