金属学报英文版 ›› 2015, Vol. 28 ›› Issue (5): 567-578.DOI: 10.1007/s40195-015-0233-9
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收稿日期:2014-07-31修回日期:2014-10-28出版日期:2015-02-15发布日期:2015-07-23
Non-equilibrium Phases Formed in Cu-In-Se-Te System Synthesized by Melt-Quench Method
Rangasami Chinnusamy(
)
- Department of Physics, Kongu Engineering College, Perundurai, Erode, 638052, Tamil Nadu, India
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Received:2014-07-31Revised:2014-10-28Online:2015-02-15Published:2015-07-23
引用本文
. [J]. 金属学报英文版, 2015, 28(5): 567-578.
Rangasami Chinnusamy. Non-equilibrium Phases Formed in Cu-In-Se-Te System Synthesized by Melt-Quench Method[J]. Acta Metallurgica Sinica (English Letters), 2015, 28(5): 567-578.
Fig. 1 Schematic diagram of thermal cycle followed in melt-quench method (T max = 1323 K)
Fig. 1 Schematic diagram of thermal cycle followed in melt-quench method (T max = 1323 K)
Fig. 2 XRD patterns of CuIn(SexTe1-x)2 system in the 2θ range 24.5-27.0: a x = 0.1, b x = 0.2, c x = 0.4, d x = 0.5, e x = 0.6, f x = 0.8, g x = 0.9
Fig. 2 XRD patterns of CuIn(SexTe1-x)2 system in the 2θ range 24.5-27.0: a x = 0.1, b x = 0.2, c x = 0.4, d x = 0.5, e x = 0.6, f x = 0.8, g x = 0.9
Fig. 3 a XRD pattern and the results of Rietveld refinement for CuIn(Se0.1Te0.9), the crosses and the overlying solid line represent the experimental data and the calculated profile, respectively, and the short vertical markers indicate possible Bragg reflections, whereas the bottom curve denotes the difference between the experimental and calculated data, b inset shows the enlarged view of 112 reflection, c inset shows the spectrum in the 2θ range of 80°-130°, on an expanded scale
Fig. 3 a XRD pattern and the results of Rietveld refinement for CuIn(Se0.1Te0.9), the crosses and the overlying solid line represent the experimental data and the calculated profile, respectively, and the short vertical markers indicate possible Bragg reflections, whereas the bottom curve denotes the difference between the experimental and calculated data, b inset shows the enlarged view of 112 reflection, c inset shows the spectrum in the 2θ range of 80°-130°, on an expanded scale
Table 1 Calculated lattice spacing (d cal), relative intensity (I cal) and Miller indices of selected reflections of CuIn(Se0.1Te0.9)2
| hkl | d cal (Å) | I cal (%) |
|---|---|---|
| 101 | 5.5095 | 1.1 |
| 112 | 3.5575 | 100.0 |
| 103 | 3.4207 | 4.3 |
| 211 | 2.6874 | 6.0 |
| 204 | 2.1793 | 47.6 |
| 220 | 2.1768 | 23.0 |
| 301 | 2.0245 | 2.3 |
| 116 | 1.8599 | 15.2 |
| 312 | 1.8568 | 28.2 |
| 323 | 1.5772 | 2.4 |
| 008 | 1.5428 | 3.9 |
| 400 | 1.5393 | 6.2 |
| 316 | 1.4141 | 9.6 |
| 332 | 1.4127 | 4.4 |
| 325 | 1.4044 | 1.6 |
| 228 | 1.2587 | 5.9 |
| 424 | 1.2573 | 10.5 |
| 512 | 1.1850 | 4.3 |
| 408 | 1.0424 | 3.1 |
Table 1 Calculated lattice spacing (d cal), relative intensity (I cal) and Miller indices of selected reflections of CuIn(Se0.1Te0.9)2
| hkl | d cal (Å) | I cal (%) |
|---|---|---|
| 101 | 5.5095 | 1.1 |
| 112 | 3.5575 | 100.0 |
| 103 | 3.4207 | 4.3 |
| 211 | 2.6874 | 6.0 |
| 204 | 2.1793 | 47.6 |
| 220 | 2.1768 | 23.0 |
| 301 | 2.0245 | 2.3 |
| 116 | 1.8599 | 15.2 |
| 312 | 1.8568 | 28.2 |
| 323 | 1.5772 | 2.4 |
| 008 | 1.5428 | 3.9 |
| 400 | 1.5393 | 6.2 |
| 316 | 1.4141 | 9.6 |
| 332 | 1.4127 | 4.4 |
| 325 | 1.4044 | 1.6 |
| 228 | 1.2587 | 5.9 |
| 424 | 1.2573 | 10.5 |
| 512 | 1.1850 | 4.3 |
| 408 | 1.0424 | 3.1 |
Fig. 4 a XRD pattern and the results of Rietveld refinement for CuIn(Se0.5Te0.5)2, the crosses and the overlying solid line represent the experimental data and the calculated profile, respectively, and the short vertical markers indicate possible Bragg reflections, whereas the bottom curve denotes the difference between the experimental and calculated data, b inset shows the enlarged view of 112 reflection, c inset shows the spectrum in the 2θ range of 80°-130°, on an expanded scale
Fig. 4 a XRD pattern and the results of Rietveld refinement for CuIn(Se0.5Te0.5)2, the crosses and the overlying solid line represent the experimental data and the calculated profile, respectively, and the short vertical markers indicate possible Bragg reflections, whereas the bottom curve denotes the difference between the experimental and calculated data, b inset shows the enlarged view of 112 reflection, c inset shows the spectrum in the 2θ range of 80°-130°, on an expanded scale
Table 2 Calculated lattice spacing (d cal), relative intensity (I cal) and Miller indices of selected reflections of CuIn(Se0.35Te0.65)2, CuIn(Se0.55Te0.45)2 and CuIn(Se0.62Te0.38)2
| hkl | CuIn(Se0.35Te0.65)2 | CuIn(Se0.55Te0.45)2 | CuIn(Se0.62Te0.38)2 | |||
|---|---|---|---|---|---|---|
| d cal (Å) | I cal (%) | d cal (Å) | I cal (%) | d cal (Å) | I cal (%) | |
| 101 | 5.4186 | 0.6 | 5.3477 | 3.1 | 5.3078 | 1.1 |
| 112 | 3.4997 | 90.7 | 3.4537 | 100.0 | 3.4273 | 68.6 |
| 103 | 3.3675 | 3.9 | 3.3229 | 4.1 | 3.2956 | 3.3 |
| 211 | 2.6423 | 6.5 | 2.6079 | 6.0 | 2.5890 | 4.9 |
| 204 | 2.1446 | 21.7 | 2.1163 | 47.0 | 2.0996 | 32.3 |
| 220 | 2.1401 | 20.3 | 2.1122 | 22.9 | 2.0971 | 15.5 |
| 301 | 1.9905 | 3.4 | 1.9645 | 2.3 | 1.9504 | 1.5 |
| 116 | 1.8314 | 14.2 | 1.8071 | 14.4 | 1.7919 | 9.9 |
| 312 | 1.8258 | 24.2 | 1.8019 | 27.8 | 1.7888 | 18.0 |
| 323 | 1.5510 | 3.0 | 1.5307 | 2.5 | 1.5194 | 1.8 |
| 008 | 1.5197 | 3.5 | 1.4994 | 3.4 | 1.4864 | 2.3 |
| 400 | 1.5133 | 5.3 | 1.4936 | 6.4 | 1.4829 | 4.0 |
| 316 | 1.3915 | 9.3 | 1.3731 | 9.7 | 1.3623 | 6.7 |
| 332 | 1.3890 | 3.9 | 1.3709 | 4.7 | 1.3610 | 3.0 |
| 325 | 1.3815 | 1.6 | 1.3633 | 1.8 | 1.3530 | 1.2 |
| 228 | 1.2391 | 5.9 | 1.2227 | 6.2 | 1.2127 | 3.9 |
| 424 | 1.2364 | 9.3 | 1.2203 | 11.7 | 1.2112 | 6.8 |
| 512 | 1.1651 | 3.3 | 1.1499 | 4.8 | 1.1416 | 2.9 |
| 512 | 1.1651 | 3.3 | 1.1499 | 4.8 | 1.1416 | 2.9 |
Table 2 Calculated lattice spacing (d cal), relative intensity (I cal) and Miller indices of selected reflections of CuIn(Se0.35Te0.65)2, CuIn(Se0.55Te0.45)2 and CuIn(Se0.62Te0.38)2
| hkl | CuIn(Se0.35Te0.65)2 | CuIn(Se0.55Te0.45)2 | CuIn(Se0.62Te0.38)2 | |||
|---|---|---|---|---|---|---|
| d cal (Å) | I cal (%) | d cal (Å) | I cal (%) | d cal (Å) | I cal (%) | |
| 101 | 5.4186 | 0.6 | 5.3477 | 3.1 | 5.3078 | 1.1 |
| 112 | 3.4997 | 90.7 | 3.4537 | 100.0 | 3.4273 | 68.6 |
| 103 | 3.3675 | 3.9 | 3.3229 | 4.1 | 3.2956 | 3.3 |
| 211 | 2.6423 | 6.5 | 2.6079 | 6.0 | 2.5890 | 4.9 |
| 204 | 2.1446 | 21.7 | 2.1163 | 47.0 | 2.0996 | 32.3 |
| 220 | 2.1401 | 20.3 | 2.1122 | 22.9 | 2.0971 | 15.5 |
| 301 | 1.9905 | 3.4 | 1.9645 | 2.3 | 1.9504 | 1.5 |
| 116 | 1.8314 | 14.2 | 1.8071 | 14.4 | 1.7919 | 9.9 |
| 312 | 1.8258 | 24.2 | 1.8019 | 27.8 | 1.7888 | 18.0 |
| 323 | 1.5510 | 3.0 | 1.5307 | 2.5 | 1.5194 | 1.8 |
| 008 | 1.5197 | 3.5 | 1.4994 | 3.4 | 1.4864 | 2.3 |
| 400 | 1.5133 | 5.3 | 1.4936 | 6.4 | 1.4829 | 4.0 |
| 316 | 1.3915 | 9.3 | 1.3731 | 9.7 | 1.3623 | 6.7 |
| 332 | 1.3890 | 3.9 | 1.3709 | 4.7 | 1.3610 | 3.0 |
| 325 | 1.3815 | 1.6 | 1.3633 | 1.8 | 1.3530 | 1.2 |
| 228 | 1.2391 | 5.9 | 1.2227 | 6.2 | 1.2127 | 3.9 |
| 424 | 1.2364 | 9.3 | 1.2203 | 11.7 | 1.2112 | 6.8 |
| 512 | 1.1651 | 3.3 | 1.1499 | 4.8 | 1.1416 | 2.9 |
| 512 | 1.1651 | 3.3 | 1.1499 | 4.8 | 1.1416 | 2.9 |
Table 3 Selenium content, phase fraction, lattice parameters and discrepancy factors of CuIn(SexTe1-x)2 system
| Initial Se content (x) | Number of phases | Se content (x) in individual phase | Phase fraction (%) | a (Å) | c (Å) | Tetragonal distortion (c/2a) | R wp (%) | GOF |
|---|---|---|---|---|---|---|---|---|
| 0.1 | 1 | 0.10 | 100 | 6.15703(26) | 12.34222(65) | 0.99772 | 5.19 | 2.983 |
| 0.2 | 2 | 0.18 | 67 | 6.12237(73) | 12.27821(190) | 0.99727 | 7.82 | 1.003 |
| 0.25 | 33 | 6.09521(71) | 12.21471(209) | 0.99801 | ||||
| 0.4 | 2 | 0.33 | 52 | 6.06921(44) | 12.18564(150) | 0.99612 | 4.83 | 1.483 |
| 0.49 | 48 | 5.99396(34) | 12.02776(146) | 0.99577 | ||||
| 0.5 | 3 | 0.35 | 34 | 6.05305 (58) | 12.15750 (186) | 1.00366 | 3.89 | 1.070 |
| 0.55 | 39 | 5.97425(77) | 11.99530 (256) | 0.99669 | ||||
| 0.62 | 27 | 5.93152 (30) | 11.89101 (136) | 0.99610 | ||||
| 0.6 | 3 | 0.40 | 39 | 6.03299(224) | 12.02198(977) | 0.99765 | 6.92 | 1.003 |
| 0.68 | 26 | 5.91551(104) | 11.89604(406) | 0.99453 | ||||
| 0.74 | 35 | 5.88897(25) | 11.83534(108) | 0.99515 | ||||
| 0.8 | 2 | 0.77 | 62 | 5.88152 (53) | 11.88444 (180) | 0.98978 | 4.19 | 1.573 |
| 0.83 | 38 | 5.83357 (15) | 11.72506 (65) | 0.99506 | ||||
| 0.9 | 2 | 0.87 | 67 | 5.83236(37) | 11.74639(122) | 0.99305 | 5.37 | 1.340 |
| 0.95 | 33 | 5.80642(9) | 11.66750(40) | 0.99532 |
Table 3 Selenium content, phase fraction, lattice parameters and discrepancy factors of CuIn(SexTe1-x)2 system
| Initial Se content (x) | Number of phases | Se content (x) in individual phase | Phase fraction (%) | a (Å) | c (Å) | Tetragonal distortion (c/2a) | R wp (%) | GOF |
|---|---|---|---|---|---|---|---|---|
| 0.1 | 1 | 0.10 | 100 | 6.15703(26) | 12.34222(65) | 0.99772 | 5.19 | 2.983 |
| 0.2 | 2 | 0.18 | 67 | 6.12237(73) | 12.27821(190) | 0.99727 | 7.82 | 1.003 |
| 0.25 | 33 | 6.09521(71) | 12.21471(209) | 0.99801 | ||||
| 0.4 | 2 | 0.33 | 52 | 6.06921(44) | 12.18564(150) | 0.99612 | 4.83 | 1.483 |
| 0.49 | 48 | 5.99396(34) | 12.02776(146) | 0.99577 | ||||
| 0.5 | 3 | 0.35 | 34 | 6.05305 (58) | 12.15750 (186) | 1.00366 | 3.89 | 1.070 |
| 0.55 | 39 | 5.97425(77) | 11.99530 (256) | 0.99669 | ||||
| 0.62 | 27 | 5.93152 (30) | 11.89101 (136) | 0.99610 | ||||
| 0.6 | 3 | 0.40 | 39 | 6.03299(224) | 12.02198(977) | 0.99765 | 6.92 | 1.003 |
| 0.68 | 26 | 5.91551(104) | 11.89604(406) | 0.99453 | ||||
| 0.74 | 35 | 5.88897(25) | 11.83534(108) | 0.99515 | ||||
| 0.8 | 2 | 0.77 | 62 | 5.88152 (53) | 11.88444 (180) | 0.98978 | 4.19 | 1.573 |
| 0.83 | 38 | 5.83357 (15) | 11.72506 (65) | 0.99506 | ||||
| 0.9 | 2 | 0.87 | 67 | 5.83236(37) | 11.74639(122) | 0.99305 | 5.37 | 1.340 |
| 0.95 | 33 | 5.80642(9) | 11.66750(40) | 0.99532 |
Table 4 Anion displacement, bond length and bond angle of CuIn(SexTe1-x)2 system
| Se content (x) | Anion displacement (μm) | Bond length (Å) | Bond angle (°) | |||||
|---|---|---|---|---|---|---|---|---|
| d (Cu-Se/Te) | d (In-Se/Te) | Cu-Se/Te-Cu | In-Se/Te-In | Se/Te-Cu-Se/Te | Se/Te-In-Se/Te | Cu-Se/Te-In | ||
| 0.10 | 0.22393(30) | 2.5788(10) | 2.7638(11) | 115.36(7) | 104.09(6) | 106.511(33) | 108.155(16) | 109.104(7) |
| 110.971(17) | 112.136(32) | 109.289(16) | ||||||
| 0.18 | 0.2237(4) | 2.5638(14) | 2.7497(16) | 115.44(9) | 104.05(8) | 106.46(5) | 108.152(22) | 109.075(13) |
| 110.999(24) | 112.14(4) | 109.296(9) | ||||||
| 0.25 | 0.2238(4) | 2.5521(14) | 2.7365(16) | 115.39(9) | 104.05(8) | 106.51(5) | 108.139(22) | 109.117(14) |
| 110.973(24) | 112.17(4) | 109.277(10) | ||||||
| 0.33 | 0.21436(29) | 2.5130(9) | 2.7618(11) | 117.64(7) | 102.24(6) | 105.378(32) | 107.709(15) | 108.807(11) |
| 111.556(17) | 113.057(31) | 109.121(8) | ||||||
| 0.35 | 0.21188(25) | 2.4989(8) | 2.7642(10) | 118.24(6) | 101.76(5) | 105.088(29) | 107.593(13) | 108.723(14) |
| 111.706(15) | 113.298(27) | 109.065(8) | ||||||
| 0.40 | 0.2217(4) | 2.5143(17) | 2.7115(19) | 115.73(10) | 103.48(9) | 106.59(7) | 107.887(32) | 109.084(26) |
| 110.930(35) | 112.69(7) | 109.38(5) | ||||||
| 0.49 | 0.22873(29) | 2.5270(9) | 2.6739(11) | 114.28(7) | 105.10(6) | 106.979(32) | 108.431(15) | 109.130(8) |
| 110.731(16) | 111.573(31) | 109.398(16) | ||||||
| 0.55 | 0.23241(25) | 2.5312(9) | 2.6523(9) | 113.46(6) | 105.87(5) | 107.348(30) | 108.638(14) | 109.149(14) |
| 110.543(15) | 111.150(29) | 109.466(7) | ||||||
| 0.62 | 0.21928(25) | 2.4698(8) | 2.6797(9) | 116.44(6) | 103.17(5) | 106.000(28) | 107.919(13) | 109.196(6) |
| 111.234(14) | 112.623(27) | 109.006(9) | ||||||
| 0.68 | 0.2257(4) | 2.4863(14) | 2.6515(16) | 115.03(10) | 104.55(9) | 106.53(5) | 108.332(24) | 108.965(22) |
| 110.960(26) | 111.77(5) | 109.408(13) | ||||||
| 0.74 | 0.2337(4) | 2.5002(14) | 2.6105(15) | 113.19(10) | 106.17(9) | 107.44(5) | 108.734(23) | 109.114(7) |
| 110.495(24) | 110.96(5) | 109.508(6) | ||||||
| 0.77 | 0.21566(27) | 2.4449(8) | 2.6769(10) | 117.50(6) | 102.67(5) | 105.167(31) | 107.937(14) | 109.327(8) |
| 111.665(16) | 112.585(30) | 108.497(12) | ||||||
| 0.83 | 0.23797(27) | 2.4904(9) | 2.5713(9) | 112.25(6) | 107.05(6) | 110.264(15) | 110.500(29) | 109.553(3) |
| 107.897(30) | 108.959(14) | 109.152(4) | ||||||
| 0.87 | 0.2357040(0) | 2.48430(14) | 2.58032(14) | 112.805(3) | 106.633(3) | 110.446(3) | 110.634(7) | 109.587(3) |
| 107.540(7) | 108.893(3) | 109.021(7) | ||||||
| 0.95 | 0.2285370(0) | 2.44849(4) | 2.59204(4) | 114.366(1) | 105.095(1) | 110.781(1) | 111.520(2) | 109.433(1) |
| 106.882(2) | 108.457(1) | 109.053(2) | ||||||
Table 4 Anion displacement, bond length and bond angle of CuIn(SexTe1-x)2 system
| Se content (x) | Anion displacement (μm) | Bond length (Å) | Bond angle (°) | |||||
|---|---|---|---|---|---|---|---|---|
| d (Cu-Se/Te) | d (In-Se/Te) | Cu-Se/Te-Cu | In-Se/Te-In | Se/Te-Cu-Se/Te | Se/Te-In-Se/Te | Cu-Se/Te-In | ||
| 0.10 | 0.22393(30) | 2.5788(10) | 2.7638(11) | 115.36(7) | 104.09(6) | 106.511(33) | 108.155(16) | 109.104(7) |
| 110.971(17) | 112.136(32) | 109.289(16) | ||||||
| 0.18 | 0.2237(4) | 2.5638(14) | 2.7497(16) | 115.44(9) | 104.05(8) | 106.46(5) | 108.152(22) | 109.075(13) |
| 110.999(24) | 112.14(4) | 109.296(9) | ||||||
| 0.25 | 0.2238(4) | 2.5521(14) | 2.7365(16) | 115.39(9) | 104.05(8) | 106.51(5) | 108.139(22) | 109.117(14) |
| 110.973(24) | 112.17(4) | 109.277(10) | ||||||
| 0.33 | 0.21436(29) | 2.5130(9) | 2.7618(11) | 117.64(7) | 102.24(6) | 105.378(32) | 107.709(15) | 108.807(11) |
| 111.556(17) | 113.057(31) | 109.121(8) | ||||||
| 0.35 | 0.21188(25) | 2.4989(8) | 2.7642(10) | 118.24(6) | 101.76(5) | 105.088(29) | 107.593(13) | 108.723(14) |
| 111.706(15) | 113.298(27) | 109.065(8) | ||||||
| 0.40 | 0.2217(4) | 2.5143(17) | 2.7115(19) | 115.73(10) | 103.48(9) | 106.59(7) | 107.887(32) | 109.084(26) |
| 110.930(35) | 112.69(7) | 109.38(5) | ||||||
| 0.49 | 0.22873(29) | 2.5270(9) | 2.6739(11) | 114.28(7) | 105.10(6) | 106.979(32) | 108.431(15) | 109.130(8) |
| 110.731(16) | 111.573(31) | 109.398(16) | ||||||
| 0.55 | 0.23241(25) | 2.5312(9) | 2.6523(9) | 113.46(6) | 105.87(5) | 107.348(30) | 108.638(14) | 109.149(14) |
| 110.543(15) | 111.150(29) | 109.466(7) | ||||||
| 0.62 | 0.21928(25) | 2.4698(8) | 2.6797(9) | 116.44(6) | 103.17(5) | 106.000(28) | 107.919(13) | 109.196(6) |
| 111.234(14) | 112.623(27) | 109.006(9) | ||||||
| 0.68 | 0.2257(4) | 2.4863(14) | 2.6515(16) | 115.03(10) | 104.55(9) | 106.53(5) | 108.332(24) | 108.965(22) |
| 110.960(26) | 111.77(5) | 109.408(13) | ||||||
| 0.74 | 0.2337(4) | 2.5002(14) | 2.6105(15) | 113.19(10) | 106.17(9) | 107.44(5) | 108.734(23) | 109.114(7) |
| 110.495(24) | 110.96(5) | 109.508(6) | ||||||
| 0.77 | 0.21566(27) | 2.4449(8) | 2.6769(10) | 117.50(6) | 102.67(5) | 105.167(31) | 107.937(14) | 109.327(8) |
| 111.665(16) | 112.585(30) | 108.497(12) | ||||||
| 0.83 | 0.23797(27) | 2.4904(9) | 2.5713(9) | 112.25(6) | 107.05(6) | 110.264(15) | 110.500(29) | 109.553(3) |
| 107.897(30) | 108.959(14) | 109.152(4) | ||||||
| 0.87 | 0.2357040(0) | 2.48430(14) | 2.58032(14) | 112.805(3) | 106.633(3) | 110.446(3) | 110.634(7) | 109.587(3) |
| 107.540(7) | 108.893(3) | 109.021(7) | ||||||
| 0.95 | 0.2285370(0) | 2.44849(4) | 2.59204(4) | 114.366(1) | 105.095(1) | 110.781(1) | 111.520(2) | 109.433(1) |
| 106.882(2) | 108.457(1) | 109.053(2) | ||||||
Fig. 5 Schematic of phase formation in CuIn(SexTe1-x)2. Dark vertical lines are just markers. Grey vertical lines represent percentage (lengthwise) of the phases
Fig. 5 Schematic of phase formation in CuIn(SexTe1-x)2. Dark vertical lines are just markers. Grey vertical lines represent percentage (lengthwise) of the phases
Fig. 6 Variation of lattice parameters with selenium content (X). Open circles denote ‘a’ whereas solid circles represent ‘c’
Fig. 6 Variation of lattice parameters with selenium content (X). Open circles denote ‘a’ whereas solid circles represent ‘c’
Fig. 7 CuInSe2-CuInTe2 (CuIn(SexTe1-x)2) phase diagram reproduced from Bodnar et al. [32]
Fig. 7 CuInSe2-CuInTe2 (CuIn(SexTe1-x)2) phase diagram reproduced from Bodnar et al. [32]
Fig. 8 Raman spectra of a CuIn(Se0.1Te0.9)2 and b CuIn(Se0.5Te0.5)2, the symbols, lines and dark line show the experimental data, individual Lorentzians and the overall fit, respectively
Fig. 8 Raman spectra of a CuIn(Se0.1Te0.9)2 and b CuIn(Se0.5Te0.5)2, the symbols, lines and dark line show the experimental data, individual Lorentzians and the overall fit, respectively
Fig. 9 Basic tetrahedral in a CuInTe2-like, b CuInSe2-like and c with statistical distribution of Te and Se atoms in CuIn(SexTe1-x)2
Fig. 9 Basic tetrahedral in a CuInTe2-like, b CuInSe2-like and c with statistical distribution of Te and Se atoms in CuIn(SexTe1-x)2
Fig. 10 Results of A 1 mode analysis for CuIn(SexTe1-x)2, the average force constants for the calculations are taken from the results of the Rietveld refinement
Fig. 10 Results of A 1 mode analysis for CuIn(SexTe1-x)2, the average force constants for the calculations are taken from the results of the Rietveld refinement
Table 5 Observed and calculated Raman shift for the A 1 mode for different phases, denoted by Se content (x)
| Selenium content (x) | Raman shift (cm-1) | FWHM (cm-1) | |
|---|---|---|---|
| Observed | Calculated | ||
| 0.10 | 130.6 | 129.8 | 3.8 |
| 0.18 | 132.8 | 133.0 | 4.8 |
| 0.25 | 136.6 | 136.0 | 13.5 |
| 0.33 | 139.3 | 138.9 | 6.7 |
| 0.35 | 143.7 | 140.0 | 7.2 |
| 0.40 | 147.0 | 143.2 | 6.8 |
| 0.49 | 147.1 | 147.4 | 11.1 |
| 0.55 | 149.3 | 150.4 | 6.2 |
| 0.62 | 154.0 | 154.4 | 7.8 |
| 0.68 | 152.9 | 157.4 | 8.6 |
| 0.74 | 161.6 | 161.4 | 12.3 |
| 0.77 | 159.4 | 161.9 | 7.2 |
| 0.83 | 165.4 | 168.1 | 7.1 |
| 0.87 | 165.1 | 169.8 | 9.8 |
| 0.95 | 174.2 | 174.9 | 9.8 |
Table 5 Observed and calculated Raman shift for the A 1 mode for different phases, denoted by Se content (x)
| Selenium content (x) | Raman shift (cm-1) | FWHM (cm-1) | |
|---|---|---|---|
| Observed | Calculated | ||
| 0.10 | 130.6 | 129.8 | 3.8 |
| 0.18 | 132.8 | 133.0 | 4.8 |
| 0.25 | 136.6 | 136.0 | 13.5 |
| 0.33 | 139.3 | 138.9 | 6.7 |
| 0.35 | 143.7 | 140.0 | 7.2 |
| 0.40 | 147.0 | 143.2 | 6.8 |
| 0.49 | 147.1 | 147.4 | 11.1 |
| 0.55 | 149.3 | 150.4 | 6.2 |
| 0.62 | 154.0 | 154.4 | 7.8 |
| 0.68 | 152.9 | 157.4 | 8.6 |
| 0.74 | 161.6 | 161.4 | 12.3 |
| 0.77 | 159.4 | 161.9 | 7.2 |
| 0.83 | 165.4 | 168.1 | 7.1 |
| 0.87 | 165.1 | 169.8 | 9.8 |
| 0.95 | 174.2 | 174.9 | 9.8 |
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