CdSe（纤锌矿）

晶体结构

 

 

  Fractional Coordinates Orthogonal Coordinates
  Label Elmt x y z xor[Å] yor[Å] zor[Å]
1. T1 Cd 0.6667 0.3333 0.0000 -1.738 -0.109 1.768
2. T1 Cd 0.3333 0.6667 0.5000 0.824 3.199 2.747
3. T1 Cd 0.6667 0.3333 1.0000 -1.415 6.859 2.513
4. T2 Se 0.6667 0.3333 0.3750 -1.617 2.504 2.048
5. T2 Se 0.3333 0.6667 0.8750 0.945 5.812 3.027

 

使用 Cu Kα 单色源的理论衍射数据。

（m是多重度，N是最大弯曲数）

ref no. h k l d(hkl) 2-Theta Intensity I/Imax m N
[1] 0 1 0 3.72261 23.8828 2.01941e-001 100.0 6 1
[2] 0 0 2 3.50760 25.3704 1.19461e-001 59.2 2 4
[3] 0 1 1 3.28831 27.0935 1.53355e-001 75.9 12 2
[4] 0 1 2 2.55288 35.1217 7.60123e-002 37.6 12 5
[5] 1 1 0 2.14925 42.0016 1.76915e-001 87.6 6 2
[6] 0 1 3 1.98014 45.7830 1.76516e-001 87.4 12 10
[7] 0 2 0 1.86131 48.8904 2.81154e-002 13.9 6 4
[8] 1 1 2 1.83259 49.7080 1.10330e-001 54.6 12 6
[9] 0 2 1 1.79906 50.6993 2.62001e-002 13.0 12 5
[10] 0 0 4 1.75380 52.1043 9.71422e-004 0.5 2 16
[11] 0 2 2 1.64416 55.8710 1.92128e-002 9.5 12 8
[12] 0 1 4 1.58655 58.0890 1.00406e-003 0.5 12 17
[13] 0 2 3 1.45629 63.8640 6.32987e-002 31.3 12 13
[14] 1 2 0 1.40701 66.3825 2.18411e-002 10.8 12 5
[15] 1 2 1 1.37954 67.8819 2.09435e-002 10.4 24 6
[16] 1 1 4 1.35881 69.0623 2.22018e-003 1.1 12 18
[17] 0 1 5 1.31289 71.8441 4.43706e-002 22.0 12 26
[18] 1 2 2 1.30587 72.2909 1.74150e-002 8.6 24 9
[19] 0 2 4 1.27644 74.2329 4.40427e-004 0.2 12 20
[20] 0 3 0 1.24087 76.7395 2.86434e-002 14.2 6 9
[21] 1 2 3 1.20560 79.4187 6.73141e-002 33.3 24 14
[22] 0 3 2 1.16983 82.3607 2.45689e-002 12.2 12 13
[23] 0 0 6 1.16920 82.4144 4.08848e-003 2.0 2 36
[24] 0 2 5 1.12039 86.8627 2.73303e-002 13.5 12 29
[25] 0 1 6 1.11547 87.3415 5.39674e-003 2.7 12 37
[26] 1 2 4 1.09748 89.1489 5.54168e-004 0.3 24 21
[27] 2 2 0 1.07463 91.5755 1.92663e-002 9.5 6 8
[28] 1 3 0 1.03247 96.4951 8.94575e-003 4.4 12 10
[29] 2 2 2 1.02749 97.1194 1.82529e-002 9.0 12 12
[30] 1 1 6 1.02706 97.1730 1.82418e-002 9.0 12 38
[31] 1 3 1 1.02146 97.8876 8.99105e-003 4.5 24 11
[32] 0 3 4 1.01296 98.9977 9.71735e-004 0.5 12 25

光伏应用

 

300 K 时的基本参数

Crystal structure: Wurtzite 1
Group of symmetry: P6_3mc 1
Number of atoms in 1 cm3: 3.56*1026 1
 
Unit cell volume: 112.2547 Å3 1
Atoms per unit cell: 4 1
Auger recombination coefficient C:    
Debye temperature: 181.7 K T = 0 K 2
Density: 5.81 g/cm3 T = 300 K 2
Dielectric constants: ɛ(0)|| = 10.16 T = 300 K 2
  9.29 T = 100 K  
  ɛ(0)⊥ = 9.29 T = 300 K  
  9.15 T = 100 K  
  ɛ(∞)|| = 6.30 T = 300 K  
  6.30 T = 100 K  
  ɛ(∞) ⊥ = 6.20 T = 300 K  
  6.20 T = 100 K  
Effective electron density:      
Effective electron masses: mn = 0.12 m0   2
Effective hole density:      
Effective hole masses: mhh = 2.14 m0 [111] direction 2
  0.9 m0 [100] direction  
  1.7 m0 [110] direction  
  mlh = 0.16 m0 [111] direction  
  0.18 m0 [100] direction  
  0..16 m0 [110] direction  
  mso = 0.12 m0 split-off band  
Lattice constants: a=b= 4.2985 Å   1
  c = 7.0152 Å    

能带结构和载流子浓度

温度依赖性

退火 CdSe 薄膜的温度依赖性 3

Thin Films Crystalite size (Å) Band Gap 'Eg' (eV) Electrical resistivity (Ωcm) Activation energy Ea (eV)
HR LR
As-deposited 40 2.3 3.25 × 105 0.86 0.34
373 K 60 2.0 9.58 × 104 0.79 0.31
473 K 80 1.8 5.38 × 104 0.72 0.27
573 K 120 1.8 8.23 × 103 0.69 0.18
673 K 180 1.7 1.17 × 103 0.65 0.16

      HR: 高温区域 LR: 低温区域

CdSe 薄膜的吸光度与波长关系图可在以下位置找到：3

CdSe 薄膜的 log ρ 与 (1000/T) 的关系图可在以下位置找到： 3    

电气特性

        电气性能基本参数

                Energy gap:                                                        1.74 eV                 T = 300 K              2                                                                       

Energy spin-orbital splitting:                           470 meV                                               2        

Intrinsic carrier concentration:                        6*1013 cm-3         T = 800 K              2

                                                                              6*1016 cm-3         T = 1300 K                           

 

Carrier mobility:                                                                   μn = 660 cm2/Vs                T = 300 K              2

                                                                                                         5000 cm2/Vs              T = 80 K

                                                                                                         200  cm2/Vs               T = 800 K             

 

Electron drift mobility:                                                   μdr,n = 720 cm2/Vs             T = 300 K              2        

Hole Hall mobility:                                                            μH,p = 40 cm2/Vs             T = 300 K              2

    

热性能

            Heat capacity:                                    Cp [J mol-1 K-1] = 48.46 + 5.87-3 *T – 58154*T-2       2

            Thermal conductivity:                    κL = 0.09 W cm-1 K-1                                                          2

机械性能、弹性常数、晶格振动

        基本参数                                         

Density:                                               5.81 g/cm3           T = 300 K                              2                                                                                 

                                                                                                                                                                                           

        弹性常数

                Elastic Constants:                                              c11 = 74.6 Gpa    T = 300 K                              2

                                                                                                c12 = 46.1 Gpa                                                   

                                                                                                c33 = 81.7 Gpa

                                                                                                c44 = 13.0 Gpa

                                                                                                c66 = 14.3 Gpa                                                   

这些有关光伏材料特性的页面主要由犹他大学本科生 Jeff Provost 和 Carina Hahn 与 Mike Scarpulla 教授合作开发。 Caitlin Arndt、Christian Robert、Katie Furse、Jash Sayani 和 Liz Lund 也做出了贡献。这项工作得到了美国国家科学基金会材料世界网络计划奖 1008302 的全力支持。这些页面是一项正在进行的工作，我们在此征求来自世界各地专业人士意见，以获取更多更准确的信息。请联系 [email protected] 提出建议。犹他大学和 NSF 均不保证这些数据的准确性。