1 Introduction
2 Experimental detail
2.1 Bulk crystal growth and solubility of B4ATCZ
2.2 Methods of characterization
3 Results and discussion
3.1 Single-crystal X-ray diffraction analysis
3.2 Linear optical analysis
3.2.1 Optical transmittance studies
3.2.2 Determination of optical parameters
3.2.3 Urbach energy
3.3 TG and DSC analyses
Compound | Thermal stability (°C) | References |
---|---|---|
2-(4-Fluorobenzylidene) malononitrile | 119.81 | [2] |
Anilinium d-tartrate | 132.5 | [6] |
Bis-4-acetylanilinium tartrate | 143.39 | [8] |
Dichlorobis(l-proline)zinc(II) | 230 | [14] |
Guanidinium manganese sulfate hydrate | 73 | [15] |
Dichlorobis(4-chloroaniline-κN)zinc | 135 | [17] |
4-Methyl anilinium phenolsulfonate | 192 | [19] |
l-Glutamic acid zinc chloride | 219.9 | [26] |
Bis (4-acetylanilinium) tetrachloridozincate | 235 | Present work |
3.4 Mechanical hardness studies
3.4.1 Yield strength
3.4.2 Elastic stiffness constant
3.4.3 Knoop hardness
3.4.4 Fracture toughness
3.4.5 Brittleness index
Load P (g) | Hv (kg mm−2) | Hk (kg mm−2) | σy (GPa) | C11 (GPa) | Kc \(\times 10^{5}\)\(\left( {{\text{kg}}\,{\text{m}}^{ - 3/2} } \right)\) | Bi \(\times 10^{5}\) |
---|---|---|---|---|---|---|
25 | 61.39 | 12.94 | 23.01 | 13.46 | 7.14 | 8.59 |
50 | 68.97 | 19.40 | 25.85 | 16.50 | 14.28 | 4.82 |
100 | 87.42 | 30.89 | 32.77 | 24.99 | 28.57 | 3.05 |
3.4.6 Hays–Kendall (HK) approach
HK constant | Results |
---|---|
Resistance pressure (W) | − 32.9268 (g) |
Load-independent constant (A1) | 0.0725 (g/μm2) |
Corrected load-independent hardness (HHK) | 134.444 (g/μm2) |
3.5 Laser-induced damage threshold study
Compound | Laser-induced damage threshold value (GW/cm2) | References |
---|---|---|
FBM | 2.14 | [2] |
B4AAT | 15.78 | [8] |
GuMnS | 1.157 | [15] |
4AAPCl | 3.72 | [24] |
PCNCN | 5.42 | [49] |
BAP | 0.98 | [50] |
FMP | 3.76 | [51] |
LTT | 6.57 | [52] |
2A5MPNB | 4.21 | [53] |
QNP | 6.25 | [54] |
B4ATCZ | 19.78 | Present work |
3.6 Dielectric studies
3.7 Evaluation of solid-state parameters
Solid-state parameters | Estimated values |
---|---|
Plasma energy (ħωp) | 25.4109 (eV) |
Penn gap energy (Ep) | 5.06197 (eV) |
Fermi energy (EF) | 22.02356 (eV) |
Specific material constant (So) | 0.943640 |
Electronic polarizability using Penn analysis (α) | 11.0212 \(\times 10^{ - 23} \left( {{\text{cm}}^{3} } \right)\) |
Electronic polarizability using Clausius Mossotti (α) | 11.1071 \(\times 10^{ - 23} \left( {{\text{cm}}^{3} } \right)\) |
Electronic polarization using linear refractive index (α) | 4.5959 \(\times 10^{ - 23} \left( {{\text{cm}}^{3} } \right)\) |
Electronic polarization using optical bandgap value (α) | 6.45235 \(\times 10^{ - 23} \left( {{\text{cm}}^{3} } \right)\) |
3.8 Photoconductivity studies
3.9 Photoluminescence and lifetime measurement
Crystal | Analysis | Lifetime (ns) | Amplitude | χ(2) | ||||
---|---|---|---|---|---|---|---|---|
τ1 | τ2 | τ3 | A1 | A2 | A3 | |||
B4ATCZ | Three exponential | 4.363 | 1.372 | 8.911 | 4.57 | 22.85 | 65.18 | 1.232 |
3.9.1 HOMO–LUMO analysis
Quantum parameters (eV) | B4ATCZ (eV) |
---|---|
HOMO | − 4.10 |
LUMO | − 0.28 |
Eg | 3.82 |
I = − HOMO | 4.10 |
A = − LUMO | 0.28 |
χ = (I + A)/2 | 2.19 |
μ = − (I + A)/2 | − 2.19 |
η = (I − A)/2 | 1.91 |
S= 1/2η | 0.261 |
ω = −χ2/2η | 1.255 |
3.9.2 Molecular electrostatic potential surface
3.9.3 Third-order nonlinear optical studies
Nonlinear refractive index (n2) | 4.72 × 10−10 cm2/W |
Nonlinear absorption coefficient (β) | 2.862 × 10−5 cm/W |
Linear refractive index of B4AAT (μ) | 1.662 |
Real part of the third-order susceptibility (Re χ3) | 3.68×10−8 esu |
Imaginary part of the third-order susceptibility (Im χ3) | 2.70 × 10−8 esu |
Second-order molecular hyperpolarizability (γ) | 2.043 × 10−30 esu |
Third-order nonlinear optical susceptibility (χ3) | 4.57 × 10−8 esu |
Compound | Third-order nonlinear optical susceptibility (χ3) | References |
---|---|---|
4AAPCl | 4.060 × 10−8 esu | [24] |
LTT | 7.1368 × 10−10 esu | [52] |
TP4N | 4.334 × 10−8 esu | [68] |
8HQ2C5N | 3.51 × 10−10 esu | [88] |
QN | 4.0751 × 10−12 esu | [89] |
B4ATCZ | 4.57 × 10−8 esu | Present work |