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A peer-reviewed article of this preprint also exists.
This version is not peer-reviewed
Submitted:
05 October 2023
Posted:
06 October 2023
You are already at the latest version
Cu☐GaGeS4 | Cu☐GaGeSe4 | |||
tetragonal [6] | tetragonal [7] |
tetragonal [8] |
tetragonal [9] |
|
a (Å) c (Å) |
5.334 [6] 10.050 |
5.302 [7] 10.212 |
5.568 [8] 10.841 |
5.5617 [9] 10.9238 |
Tmelting (°C) | 1000 [2] | 1000 [10] | 836 [2] | |
Tdecomposition (°C) | 710 [10] | |||
Eg (eV) | 2.73 [11] | 1.85 [8] | 1.38 [3] |
Sample no. | Chemical formular | Cu/(Ga+Ge) | Ge/(Ge+Ga) | Iodine concentration (mg/cm3) |
a (Å) | c (Å) |
---|---|---|---|---|---|---|
To589 | Cu0.93☐1.08Ga0.86Ge1.13S4 | 0.467 | 0.568 | 0* | 5.330(5) | 10.203(6) |
To557 | Cu1.10☐0.90Ga1.09Ge0.91S4 | 0.550 | 0.455 | 4.9 | 5.315(6) | 10.114(4) |
To569 | Cu1.18☐0.83Ga1.15Ge0.84S4 | 0.593 | 0.422 | 5.0 | 5.324(1) | 10.187(6) |
To597 | Cu1.27☐0.74Ga1.24Ge0.75S4 | 0.638 | 0.377 | 4.7 | 5.319(3) | 10.189(3) |
To555 | Cu1.27☐0.75Ga1.22Ge0.76S4 | 0.641 | 0.384 | 4.9 | 5.318(2) | 10.159(2) |
To329 | Cu1.27☐0.75Ga1.20Ge0.78S4 | 0.641 | 0.394 | 5.0 | 5.318(6) | 10.178(9) |
To556 | Cu1.30☐0.69Ga1.24Ge0.77S4 | 0.647 | 0.383 | 4.9 | 5.320(4) | 10.159(3) |
To581 | Cu1.29☐0.72Ga1.23Ge0.76S4 | 0.648 | 0.382 | 5.0 | 5.323(3) | 10.152(3) |
To585 | Cu1.30☐0.72Ga1.23Ge0.75S4 | 0.656 | 0.384 | 8.1 | 5.324(3) | 10.184(3) |
To583 | Cu1.30☐0.72Ga1.22Ge0.76S4 | 0.657 | 0.384 | 5.0 | 5.319(6) | 10.167(2) |
To531 | Cu1.33☐0.68Ga1.27Ge0.72S4 | 0.668 | 0.379 | 5.0 | 5.323(7) | 10.127(3) |
To591 | Cu1.35☐0.67Ga1.29Ge0.69S4 | 0.682 | 0.348 | 1.1 | 5.324(7) | 10.226(3) |
To599 | Cu1.35☐0.68Ga1.24Ge0.73S4 | 0.685 | 0.371 | 3.1 | 5.330(3) | 10.272(8) |
To580 | Cu1.36☐0.66Ga1.28Ge0.70S4 | 0.687 | 0.353 | 5.0 | 5.362(3) | 10.173(5) |
To596 | Cu1.47☐0.54Ga1.42Ge0.57S4 | 0.739 | 0.286 | 4.7 | 5.330(3) | 10.272(8) |
To588 | Cu1.76☐0.27Ga1.63Ge0.34S4 | 0.893 | 0.213 | 1.1 | 5.340(3) | 10.365(9) |
literature | ||||||
CuGaS2 [18] | 0.991 | 0 | 5.355(1) | 10.485(2) | ||
CuGaS2 [18] | 0.995 | 0 | 5.356(1) | 10.483(2) | ||
GeS2 [19] | 0 | 1 | 5.68 | 8.97 |
Composition (refined): Cu1.152(3) Ga1.554(26) Ge0.446(26) S3.799(13) | ||||||
Space group: | ||||||
Atom | Wyckoff | x | y | z | Biso [Å2] | s.o.f. |
Cu | 4a | 0 | 0 | 0 | 0.830(36) | 0.576(2) |
Ga | 4b | 0 | 0 | 0.5 | 0.909(15) | 0.777(13) |
Ge | 4b | 0 | 0 | 0.5 | 0.909(15) | 0.223(13) |
S | 8g | 0.25518(20) | 0.25 | 0.125 | 0.804 | 0.950(3) |
S anisotropic |
U11 = 0.010(2), U22 = 0.0029(19), U33 = 0.0179(7), U12 = 0, U13 = 0, U23 = 0.0041(7) | |||||
Lattice parameter |
a = 5.321383(10) Å | c = 10.18642(3) Å | V = 288.4500(12) Å3 | |||
overall fit indicators (referring to the combined four diffraction patterns): | ||||||
Rwp = 0.067 | Chi2 = 11.7 | Bérar SCOR 822] = 4.42 |
Sample no. | Composition | Band gap energy Eg (eV) |
---|---|---|
To557 | Cu1.10☐0.90Ga1.09Ge0.91S4 | 2.49(5) |
To569 | Cu1.18☐0.83Ga1.15Ge0.84S4 | 2.41(5) |
To597 | Cu1.27☐0.74Ga1.24Ge0.75S4 | 2.29(5) |
To581 | Cu1.29☐0.72Ga1.23Ge0.76S4 | 2.28(5) |
To585 | Cu1.30☐0.72Ga1.23Ge0.75S4 | 2.36(5) |
To531 | Cu1.33☐0.68Ga1.27Ge0.72S4 | 2.28(5) |
To599 | Cu1.35☐0.68Ga1.24Ge0.73S4 | 2.24(5) |
To580 | Cu1.36☐0.66Ga1.28Ge0.70S4 | 2.30(5) |
To596 | Cu1.47☐0.54Ga1.42Ge0.57S4 | 2.11(5) |
To588 | Cu1.76☐0.27Ga1.63Ge0.34S4 | 2.15(5) |
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