Table 1 Comparison between the computational and experimental emission energies of investigated materialsa.

From: Computational screen-out strategy for electrically pumped organic laser materials

Molecule

\(E_{{\mathrm{em}}}^{{\mathrm{cal}}}\)

\(E_{{\mathrm{em}}}^{{\mathrm{exp}}}\)

\(E_{{\mathrm{em}}}^{{\mathrm{cal}}} - E_{{\mathrm{em}}}^{{\mathrm{exp}}}\)

Refs.

Molecule

\(E_{{\mathrm{em}}}^{{\mathrm{cal}}}\)

\(E_{{\mathrm{em}}}^{{\mathrm{exp}}}\)

\(E_{{\mathrm{em}}}^{{\mathrm{cal}}} - E_{{\mathrm{em}}}^{{\mathrm{exp}}}\)

Refs.

Molecule group I (experimental single-crystal materials)

 DSB(2PV)

2.833

2.627

0.206

30

βDBDCS

2.405

2.532

−0.127

51

 3PV

2.472

2.357

0.115

30

αMODBDCS

2.517

2.288

0.229

23

 pMDSB

2.782

2.690

0.092

30,31

βMODBDCS

2.257

1.984

0.273

23

 oMDSB

2.742

2.743

−0.001

31

βPDCS

2.557

2.638

−0.081

52

 4mDSB

2.830

2.649

0.181

53

βTFDCS

2.615

2.621

−0.006

29,24

 CNMODSB

2.464

2.326

0.138

54

DPA

2.653

2.646

0.007

55

 MSMODSB

2.501

2.475

0.026

56

DPEA

2.676

2.695

−0.019

57

 PDSB

2.772

2.743

0.029

58

TPDSBb

2.070

2.089

−0.019

59

 BMSA

2.169

2.339

−0.170

60

AC5

2.577

2.403

0.174

61

 βDCS

2.597

2.572

0.025

62

BP3T

2.194

2.168

0.026

63

 αMODCS

2.488

2.500

−0.012

23

P6T

1.905

1.802

0.103

64

 βMODCS

2.355

2.153

0.202

23

TPB

2.631

2.883

−0.253

65

 αDBDCS

2.598

2.707

−0.109

43

     

MAE = 0.105 eV

Molecule group II (experimental thin film materials)

 CzPSBF

2.872

2.924

−0.052

66

αNPD*c

2.845

2.786

0.058

67

 CzPVSBF

2.449

2.627

−0.178

7

DPABP

2.918

2.931

−0.013

67

 TSBF

2.834

2.883

−0.049

68

TPD

2.901

2.924

−0.023

67

 TPASBF

2.709

2.749

−0.040

66

BSBCz

2.472

2.583

−0.111

8

 DPASBF*

2.290

2.254

0.036

69

CzPAn*

2.672

2.725

−0.053

70

MAE = 0.061 eV

  1. aThe experimental value for each material corresponds to the 0–1 peak of PL spectra measured at room temperature in the cited references, which is usually the strongest peak and the one being amplified in under the lasing behavior (if any) of the corresponding material. Note that these values are taken from undoped materials (either single crystal or thin film) to rule out the influence of the host materials. All energetics are shown in the unit of eV.
  2. bTwo single-crystalline polymorphs with two slightly different emission wavelengths have been reported. An average emission wavelength is taken here.
  3. cMolecules with asterisk are evaluated with an optimal-tuning LRC-ωPBE functional, while others are evaluated with B3LYP functional, the optimal-tuning parameter are listed in Supplementary Table 1. The same applies for Fig. 3.
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