Citation: GUO Lei, HU Ge, FENG Wen-Jiang, ZHANG Sheng-Tao. Structural, Elastic, Electronic and Optical Properties of Zinc-Blende MTe (M=Zn/Mg)[J]. Acta Physico-Chimica Sinica, ;2013, 29(05): 929-936. doi: 10.3866/PKU.WHXB201303044 shu

Structural, Elastic, Electronic and Optical Properties of Zinc-Blende MTe (M=Zn/Mg)

1.
1 School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China;
2 College of Physics Science and Technology, Shenyang Normal University, Shenyang 110034, P. R. China

Received Date: 20 December 2012
Available Online: 4 March 2013
Fund Project: 中央高校基本科研基金(CDJZR11 220003)资助项目 (CDJZR11 220003)

The structural, elastic, electronic, and optical properties of zinc-blende MTe (M=Zn/Mg) compounds were studied. The ultrasoft pseudopotential plane wave (PP-PW) method, based on density functional theory (DFT) within generalized gradient approximation (GGA), was used. Hybrid density functionals were applied to correct band gaps. Cubic ZnTe and MgTe are both direct band gap semiconductors, and calculated lattice parameters, elastic constants, and bulk moduli agree with previous results. Debye temperatures deduced from elastic constants for ZnTe and MgTe are 758 and 585 K, respectively. The dielectric function, refraction index, reflectivity and energy loss spectra were obtained and analyzed based on electronic band structures and densities of states.
- ZnTe,
- MgTe,
- First-principles calculation,
- Electronic structure,
- Elastic constant,
- Optical property
1. [1]
  
  (1) Kalpana, G.; Pari, G.; Bhattacharyya, A. K. Int. J. Mod. Phys. B1998, 12, 1975. doi: 10.1142/S0217979298001149
2. [2]
  (2) Triboulet, R.; Aulombard, R. L.; Mullin, J. B.Wide Gap II-VISemiconductors: Proceedings of the E-MRS AdvancedResearchWorkshop; Adam Hilger: Montpellier, 1991.
3. [3]
  (3) Soykan, C.; Kart, S. O. J. Alloy. Compd. 2012, 529, 148. doi: 10.1016/j.jallcom.2012.02.170
4. [4]
  (4) Drief, F.; Tadjer, A.; Mesri, D.; Aourag, H. Catal. Today 2004,89, 343. doi: 10.1016/j.cattod.2003.12.013
5. [5]
  (5) Joshi, K. B.; Pandya, R. K.; Kothari, R. K.; Sharma, B. K. Phys.Status Solidi B 2009, 246, 1268. doi: 10.1002/pssb.v246:6
6. [6]
  (6) Kanoun, M. B.; Merad, A. E.; Aourag, H.; Cibert, J.; Merad, G.Solid State Sci. 2003, 5, 1211. doi: 10.1016/S1293-2558(03)00154-7
7. [7]
  (7) Duan, H.; Chen, X. S.; Sun, L. Z.; Zhou, X. H.; Lu,W. ActaPhys. Sin. 2005, 54, 5293. [段鹤, 陈效双, 孙立忠, 周孝好,陆卫. 物理学报, 2005, 54, 5293.]
8. [8]
  (8) Khenata, R.; Bouhemadou, A.; Sahnoun, M.; Reshak, A. H.;Baltache, H.; Rabah, M. Comput. Mat. Sci. 2006, 38, 29.doi: 10.1016/j.commatsci.2006.01.013
9. [9]
  (9) Palomino-Rojas, L. A.; Cocoletzi, G. H.; de Coss, R.; Takeuchi,N. Solid State Sci. 2009, 11, 1451. doi: 10.1016/j.solidstatesciences.2009.04.030
10. [10]
  (10) Chaudhuri, C. B.; Pari, G.; Mookerjee, A.; Bhattacharyya, A. K.Phys. Rev. B 1999, 60, 11846. doi: 10.1103/PhysRevB.60.11846
11. [11]
  (11) Varshney, D.; Kaurav, N.; Sharma, U.; Singh, R. K. J. Phys.Chem. Solids 2008, 69, 60. doi: 10.1016/j.jpcs.2007.07.121
12. [12]
  (12) Franco, R.; Mori-Sánchez, P.; Recio, J. M.; Pandey, R. Phys.Rev. B 2003, 68, 195208. doi: 10.1103/PhysRevB.68.195208
13. [13]
  (13) Gupta, S. K.; Kumar, S.; Auluck, S. Physica B 2009, 404, 3789.doi: 10.1016/j.physb.2009.06.149
14. [14]
  (14) ?kog?lu, G.; Durandurdu, M.; Gülseren, O. Comp. Mater. Sci.2009, 47, 593. doi: 10.1016/j.commatsci.2009.09.029
15. [15]
  (15) Kohn,W.; Sham, L. J. Phys. Rev. 1965, 140, 1133.
16. [16]
  (16) Payne,M. C.; Teter,M. P.;Allan,D. C.;Arias, T.A.; Joannopoulos,J. D. Rev. Mod. Phys. 1992, 64, 1045. doi: 10.1103/RevModPhys.64.1045
17. [17]
  (17) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996,77, 3865. doi: 10.1103/PhysRevLett.77.3865
18. [18]
  (18) Vanderbilt, D. Phys. Rev. B 1990, 41, 7892. doi: 10.1103/PhysRevB.41.7892
19. [19]
  (19) Fischer, T. H.; Almlöf, J. J. Phys. Chem. 1992, 96, 9768. doi: 10.1021/j100203a036
20. [20]
  (20) Lee, B.;Wang, L.W.; Spataru, C. D.; Louie, S. G. Phys. Rev. B2007, 76, 245114. doi: 10.1103/PhysRevB.76.245114
21. [21]
  (21) Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J.J. Phys. Chem. 1994, 98, 11623. doi: 10.1021/j100096a001
22. [22]
  (22) ?kog?lu, G. J. Phys. Chem. Solids 2008, 69, 2924. doi: 10.1016/j.jpcs.2008.08.012
23. [23]
  (23) Zhang, Z. Y.; Yang, D. L.; Liu, Y. H.; Cao, H. B.; Shao, J. X.;Jing, Q. Acta Phys. -Chim. Sin. 2009, 25, 1731. [张子英, 杨德林, 刘云虎, 曹海滨, 邵建新, 井群. 物理化学学报, 2009, 25,1731.] doi: 10.3866/PKU.WHXB20090819
24. [24]
  (24) Jiao, Z. Y.; Ma, S. H.; Yang, J. F. Solid State Sci. 2001, 13, 331.
25. [25]
  (25) O'Donnell, M.; Jaynes, E. T.; Miller, J. G. J. Acoust. Soc. Am.1981, 69, 696. doi: 10.1121/1.385566
26. [26]
  (26) Birch, F. Phys. Rev. 1947, 71, 809. doi: 10.1103/PhysRev.71.809
27. [27]
  (27) Ley, L.; Pollak, R. A.; Mcfeely, F. R.; Kowalczy, S. P.; Shirley,D. A. Phys. Rev. B 1974, 9, 600. doi: 10.1103/PhysRevB.9.600
28. [28]
  (28) Hartmann, J. M.; Cibert, J.; Kany, F.; Mariette, H.; Charleux,M.; Alleysson, P.; Langer, R.; Feuillet, G. J. Appl. Phys. 1996,80, 6257. doi: 10.1063/1.363714
29. [29]
  (29) Cohen, M. L. Phys. Rev. B 1985, 32, 7988. doi: 10.1103/PhysRevB.32.7988
30. [30]
  (30) Zubov, V. I.; Tretiakov, N. P.; Rabelo J. N. T.; Ortiz, J. F. S.Phys. Lett. A 1994, 194, 223. doi: 10.1016/0375-9601(94)91288-2
31. [31]
  (31) Korozlu, N.; Colakoglu, K.; Deli z, E.; Aydin, S. J. Alloy.Compd. 2013, 546, 157. doi: 10.1016/j.jallcom.2012.08.062
32. [32]
  (32) Lee, B. H. J. Appl. Phys. 1970, 41, 2988. doi: 10.1063/1.1659350
33. [33]
  (33) Push, S. F. Philos. Mag. 1954, 45, 823.
34. [34]
  (34) Nye, J. F. Physical Properties of Crystals; Oxford UniversityPress: Oxford, 1985; Vol. 2.
35. [35]
  (35) Christman, J. R. Fundamentals of Solid State Physics; JohnWiley & Sons: New York, 1988.
36. [36]
  (36) Anderson, O. L. J. Phys. Chem. Solids 1963, 24, 909.
37. [37]
  (37) Varshney, D.; Shriya, S.; Khenata, R. Mater. Chem. Phys. 2012,135, 365. doi: 10.1016/j.matchemphys.2012.04.060
38. [38]
  (38) Lee, G. D.; Lee, M. H.; Ihm, J. Phys. Rev. B 1995, 52, 1459. doi: 10.1103/PhysRevB.52.1459
39. [39]
  (39) Merad, A. E.; Kanoun, M. B.; Merad, G.; Cibert, J.; Aourag, H.Mater. Chem. Phys. 2005, 92, 333. doi: 10.1016/j.matchemphys.2004.10.031
40. [40]
  (40) Maksimoy, O.; Tamar , M. C. Appl. Phys. Lett. 2001, 79, 782.doi: 10.1063/1.1390327
41. [41]
  (41) Parker, S. G.; Reinberg, A. R.; Pinnell, J. E.; Holton,W. C.J. Electrochem. Soc. 1971, 118, 979. doi: 10.1149/1.2408236
42. [42]
  (42) Fleszar, A. Phys. Rev. B 2001, 64, 245204. doi: 10.1103/PhysRevB.64.245204
43. [43]
  (43) Rashkeev, S. N.; Lambrecht,W. R. L. Phys. Rev. B 2001, 63,165212. doi: 10.1103/PhysRevB.63.165212
44. [44]
  (44) Wang, Y. F.; Gao, J. K.; Lee, M. H.; He,W.; Xu, X.; Hao, L. Y.;Chen, J. H. Chin. J. Chem. Phys. 2012, 25, 398. doi: 10.1088/1674-0068/25/04/398-402
45. [45]
  (45) Bang, C. Y.; Lee, M. S.; Kim, T. J.; Kim, Y. D. Aspnes, D. E.;Yu, Y. M.; O, B. S.; Choi, Y. D. J. Korean Phys. Soc. 2001, 39,462.
46. [46]
  (46) Lee, D.; Johnson, A. M.; Zucker, J. E.; Burrus, C. A.; Feldman,R. D.; Austin, R. F. IEEE Photonics Technol. Lett. 1992, 4, 949.doi: 10.1109/68.157111
47. [47]
  (47) Hervé, P. J. L.; Vandamme, L. K. J. J. Appl. Phys. 1995, 77,5476. doi: 10.1063/1.359248
48. [48]
  (48) Samara, G. A. Phys. Rev. B 1983, 27, 3494. doi: 10.1103/PhysRevB.27.3494
49. [49]
  (49) Marple, D. T. F. J. Appl. Phys. 1964, 35, 539. doi: 10.1063/1.1713411
50. [50]
  (50) de Almeida, J. S.; Ahuja, R. Phys. Rev. B 2006, 73, 165102. doi: 10.1103/PhysRevB.73.165102
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