耿允
东北师范大学化学学院
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职　　称：副教授
研究方向：
办公电话：
办公地点：
电子邮件：gengy575@nenu.edu.cn



个人简历


社会兼职




获奖情况 （数据来源：科学技术处、社会科学处）




教学信息 （数据来源：教务处）




科研信息 （数据来源：科学技术处、社会科学处）


项目：
1. 有机太阳能电池中给受体界面电子转移过程的理论探讨，2015年
2. 有机太阳能电池中给受体界面电子转移过程的理论研究与材料设计，吉林省计算中心，2013年
3. 染料敏化太阳能电池中染料/半导体界面电子转移过程的理论探讨和染料设计，国家自然科学基金委员会，2012年
4. 萘基n型有机半导体传输性质的理论研究与材料设计，吉林省科技厅，2012年
论文：
1. 硫铝桥键稳定平面CAl4结构的理论研究，CHEM J CHINESE U，2018年
2. fluorescence, Phosphorescence, or Delayed Fluorescence?-A Theoretical Exploration on the Reason Why a Series of Similar Organic Molecules Exhibit Different Luminescence Types，J PHYS CHEM C，2018年
3. Beryllium-Beryllium double-Pi bonds in the octahedral cluster of Be2(u2-X)4 (X=Li, Cu, BeF)，PHYS CHEM CHEM PHYS，2018年
4. A theorectical design of performant chlorinated benzothiadiazole-based polymers as donor for organic photovoltaic devices，ORG ELECTRON，2018年
5. IrIII/NiII-Metallaphotoredox catalysis; the oxidation state modulation mechanism versus the radical mechanism，CHEM COMMUN，2018年
6. Realizing performance improvement of blue thermally activated delayed fluorescence molecule DABNA by introducing substituents on the paraposition of boron atom，CHEM PHYS LETT，2018年
7. Exploiting aggregation induced emission and twisted intramolecular charge transfer in a BODIPY dye for selective sensing of fluoride in aqueous medium and living cells，J PHOTOCH PHOTOBIO A，2018年
8. Theoretical investigation on the effect of fluorine and carboxylate substitutions on the performance of benzodithiophene‑diketopyrrolopyrrole‑based polymer solar cells，THEOR CHEM ACC，2018年
9. Exploring more effective polymer donors for the famous non-fullerene acceptor ITIC in organic solar cells by increasing electron-withdrawing ability，ORG ELECTRON，2018年
10. Exploring what prompts ITIC to become a superior acceptor in organic solar cell by combining molecular dynamics simulation with quantum chemistry calculation，PHYS CHEM CHEM PHYS，2017年
11. Construction of a 9,9'-bifluorenylidene-based small molecule acceptor materials by screening conformation, steric configuration and repeating unit number: a theoretical design and characterization，JOURNAL OF MATERIALS CHEMISTRY C，2017年
12. Effect of Infrared Pulse Excitation on the Bound Charge-Transfer State of Photovoltaic Interfaces，JOURNAL OF PHYSICAL CHEMISTRY LETTERS，2017年
13. Thermally Activated Delayed Fluorescence in CuI Complexes Originating from Restricted Molecular Vibrations，CHEM-EUR J，2017年
14. From blue to full color-theoretical design and characterization of a series of Ir(III) complexes containing azoline ligand with potential application in OLEDs，DALTON T，2017年
15. A theoretical exploration of the effect of fluorine and cyano substitutions in diketopyrrolopyrrole-based polymer donor for organic solar cells，J MOL GRAPH MODEL，2017年
16. How does a little difference in structure determine whether molecules have thermally activated delayed fluorescence characteristic or not?，ORG ELECTRON，2017年
17. Design of Hexabenzocoronene Derivatives as Non-Fullerene Acceptors in Organic Photovoltaics by Bridging Dimers and Modulating Structural Twists，Solar Rrl，2017年
18. Color Tuning of Efficient Electroluminescence in the Blue and Green Regions Using Heteroleptic Iridium Complexes with 2‑Phenoxyoxazole Ancillary Ligands，ORGANOMETALLICS，2017年
19. Theoretical design of three-dimensional non-fullerene acceptor materials based on an arylenediimide unit towards high efficiency organic solar cells，NEW J CHEM，2017年
20. Investigation on the effect of connected bridge on thermally activated delayed fluorescence property for DCBPy emitter，DYES PIGMENTS，2017年
21. Influence of Aggregation on the Structure and Fluorescent Properties of a Tetraphenylethylene Derivative: a Theoretical Study，CHEMPHYSCHEM，2017年
22. Theoretical Design of Perylene Diimide Dimers with Different Linkers and Bridged Positions as Promising Non-Fullerene Acceptors for Organic Photovoltaic Cells，J PHYS CHEM C，2017年
23. Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics，J MOL MODEL，2017年
24. Theoretical study on the charge transfer mechanism at donor/acceptor interface: Why TTF/TCNQ is inadaptable to photovoltaics?，J CHEM PHYS，2016年
25. Triptycences as thermally activated delayed fluorescence materials: Effect of pi-conjugation length and donors，CHEM PHYS LETT，2016年
26. Theoretical design and characterization of high-efficiency organic dyes with different electron-withdrawing groups based on C275 toward dye-sensitized solar cells，NEW J CHEM，2016年
27. Dye regeneration mechanisms of dye sensitized solar cells: Quantum chemical studies on the interaction between iodide and O/S-containing organic dyes，DYES PIGMENTS，2016年
28. A comparative study of a fluorene-based nonfullerene electron acceptor and PC61BM in an organic solar cell at a quantum chemical level，RSC ADVANCES，2016年
29. 高性能D-π-A型三芳胺类光敏染料的理论设计和表征，中国科学 化学（专刊），2015年
30. Rational modifications on ruthenium terpyridine sensitizers with large Jsc for dye-sensitized solar cells: combined DFT and relativistic TDDFT studies，RSC ADVANCES，2015年
31. 染料敏化太阳能电池中额外给体引入对经典D-π-A 型敏化剂性能影响的理论研究，CHEM J CHINESE U，2015年
32. Efficient improvements in the performance of Ru(II) π-expanded terpyridyl dyes in dye-sensitized solar cells: A theoretical study，J PHOTOCH PHOTOBIO A，2015年
33. π桥中不同吸电子基团对三苯胺-氰基丙烯酸类染料敏化太阳能电池性能影响的理论研究，CHEM J CHINESE U，2015年
34. Theoretical investigations into the electronic structures and electron transport properties of fluorine and carbonyl end-functionalized quarterthiophenes，J MOL GRAPH MODEL，2015年
35. Theoretical design and characterization of pyridalthiadiazole-based chromophores with fast charge transfer at donor/acceptor interface toward small molecule organic photovoltaics，RSC ADVANCES，2015年
36. Theoretical study and design of multifunctional phosphorescent platinum(II) complexes containing triarylboron moieties for efficient OLED emitters，PHYS CHEM CHEM PHYS，2015年
37. Rational modifications on champion porphyrin dye SM315 using different electron-withdrawing moieties toward high performance dye-sensitized solar cells，PHYS CHEM CHEM PHYS，2014年
38. Unveiling photophysical properties of cyclometalated iridium(III) complexes with azadipyrromethene and dipyrromethene ancillary: a theoretical perspective，RSC ADVANCES，2014年
39. An ultrastable {Ag55Mo6} nanocluster with a Ag-centered multishell structure，CHEM COMMUN，2014年
40. A designed bithiopheneimide-based conjugated polymer for organic photovoltaic with ultrafast charge transfer at donor/PC71BM interface: theoretical study and characterization，PHYS CHEM CHEM PHYS，2014年
41. Stepwise modulation of the electron-donating strength of ancillary ligands: understanding the AIE mechanism of cationic iridium(iii) complexes，CHEM COMMUN，2014年
42. 卤素、氰基及N 原子修饰对四硫富瓦烯衍生物载流子传输性质影响的理论研究，CHEM J CHINESE U，2014年
43. Theoretical studies on organic D-π-A sensitizers with planar triphenylamine donor and different π-linkers for dyes-sensitized solar cells，J MOL MODEL，2014年
44. Modulation on charge recombination and light harvesting toward high-performance benzothiadiazole-based sensitizers in dye-sensitized solar cells: A theoretical investigation，J POWER SOURCES，2014年
45. Theoretical characterization and design of highly efficient iridium (III) complexes bearing guanidinate ancillary ligand，J MOL GRAPH MODEL，2014年
46. Shedding Light on the Photophysical Properties of Iridium(III) Complexes with N-Heterocyclic Carbene Ligands from a Theoretical Viewpoint，J PHYS CHEM A，2014年
47. Theoretical study and design of triphenylamine-malononitrile-based p-type organic dyes with different π-linkers for dyes-sensitized solar cells，DYES PIGMENTS，2014年
48. The influence of the diphenylphosphoryl moiety on the phosphorescent properties of heteroleptic iridium(III) complexes and the OLED performance: a theoretical study，JOURNAL OF MATERIALS CHEMISTRY C，2014年
49. Theoretical study on the transport properties of oligothiophene- diketopyrrolopyrrole derivatives: quinoidal versus aromatic，THEOR CHEM ACC，2014年
50. Theoretical studies on the hole transport property of tetrathienoarene derivatives: The influence of the position of sulfur atom, substituent and π-conjugated core，ORG ELECTRON，2014年
51. A promising anchor group for efficient organic dye sensitized solar cells with iodine-free redox shuttles: a theoretical evaluation，JOURNAL OF MATERIALS CHEMISTRY A，2013年
52. Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity，J MOL MODEL，2013年
53. 染料敏化太阳能电池中二聚噻吩类光敏染料构效关系的理论研究，CHEM J CHINESE U，2013年
54. The influence of molecular solid packings on the photoluminescence and carrier transport properties for two bow-shaped thiophene compounds: a theoretical study，THEOR CHEM ACC，2013年
55. Theoretical Characterization and Design of Small Molecule Donor Material Containing Naphthodithiophene Central Unit for Efficient Organic Solar Cells，J COMPUT CHEM，2013年
56. 吲哚并咔唑类衍生物载流子传输性质的理论研究，CHEM J CHINESE U，2013年
57. Modification on C219 by coumarin donor toward efficient sensitizer for dye sensitized solar cells: A theoretical study，DYES PIGMENTS，2013年
58. Cyano or o-nitrophenyl? Which is the optimal electron-withdrawing group for the acrylic acid acceptor of D-π-A sensitizers in DSSCs? A density functional evaluation，J MOL MODEL，2013年
59. TD-DFT Studies on Electronic and Spectral Properties of Platinum(II) Complexes with Phenol and Pyridine Groups，CHEM RES CHINESE U，2013年
60. An efficient strategy for improving carrier transport performance-introducing fluorine into aryl substituted tetracene，ORG ELECTRON，2013年
61. An accurate and efficient method to predict the electronic excitation energies of BODIPY fluorescent dyes，J COMPUT CHEM，2013年
62. Quantum chemical characterization and design of host materials based on phosphine oxide-substituted (triphenylamine) fluorene for (deep) blue phosphors in OLEDs，PHYS CHEM CHEM PHYS，2013年
63. Theoretical Insight into the Origin of Large Stokes Shift and Photophysical Properties of Anilido-Pyridine Boron Difluoride Dyes，CHEMPHYSCHEM，2012年
64. 氟代寡聚噻吩系列衍生物的载流子传输性质的理论研究，CHEM J CHINESE U，2012年
65. The interplay of intermolecular interactions, packing motifs and electron transport properties in perylene diimide related materials: a theoretical perspective，J MATER CHEM，2012年
66. How to design proper π-spacer order of the D-π-A dyes for DSSCs? A density functional response，DYES PIGMENTS，2012年
67. Theoretical study on charge transport properties of cyanovinyl-substituted oligothiophenes，ORG ELECTRON，2012年
68. 咔唑衍生物DiPICz 载流子传输性能的理论研究，CHEM J CHINESE U，2012年
69. Carbonyl Amine/Schiff Base Ligands in Manganese Complexes: Theoretical Study on the Mechanism, Capability of NO Release，INORG CHEM，2012年
70. Potential of bifluorenylidene derivatives as nonfullerene small-molecule acceptor for heterojunction organic photovoltaics: a density functional theory study，THEOR CHEM ACC，2012年
71. Toward design of high-performance optoelectronic materials: comparative theoretical studies on the photophysical and charge transport properties of fluorene-based compounds，THEOR CHEM ACC，2012年
72. Theoretical studies of the effect of electron-withdrawing dicyanovinyl group on the electronic and charge-transport properties of fluorene-thiophene oligomers，THEOR CHEM ACC，2012年
73. Theoretical study of the bridging effect on the charge carrier transport properties of cyclooctatetrathiophene and its derivatives，J MATER CHEM，2012年
74. Theoretical Study on Photophysical Properties of Novel Bis(BF2)-2,2'- Bidipyrrins Dyes: Effect of Variation in Monomer Structure，INT J QUANTUM CHEM，2012年
75. Density functional theory characterization and design of high-performance diarylamine-fluorene dyes with different π spacers for dye-sensitized solar cells，J MATER CHEM，2012年