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
1. [1]
  Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO₄ Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
2. [2]
  Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
3. [3]
  Yulian Hu , Xin Zhou , Xiaojun Han . A Virtual Simulation Experiment on the Design and Property Analysis of CO₂ Reduction Photocatalyst. University Chemistry, 2025, 40(3): 30-35. doi: 10.12461/PKU.DXHX202403088
4. [4]
  Xianfei Chen , Wentao Zhang , Haiying Du . Experimental Design of Computational Materials Science Based on Scientific Research Cases. University Chemistry, 2025, 40(3): 52-61. doi: 10.3866/PKU.DXHX202403112
5. [5]
  Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
6. [6]
  Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N₄ site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
7. [7]
  Huanhuan XIE , Yingnan SONG , Lei LI . Two-dimensional single-layer BiOI nanosheets: Lattice thermal conductivity and phonon transport mechanism. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 702-708. doi: 10.11862/CJIC.20240281
8. [8]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
9. [9]
  Dongheng WANG , Si LI , Shuangquan ZANG . Construction of chiral alkynyl silver chains and modulation of chiral optical properties. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 131-140. doi: 10.11862/CJIC.20240379
10. [10]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
11. [11]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
12. [12]
  Cuiwu MO , Gangmin ZHANG , Chao WU , Zhipeng HUANG , Chi ZHANG . A(NH₂SO₃) (A=Li, Na): Two ultraviolet transparent sulfamates exhibiting second harmonic generation response. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1387-1396. doi: 10.11862/CJIC.20240045
13. [13]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
14. [14]
  Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb₂ complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
15. [15]
  Zitong Chen , Zipei Su , Jiangfeng Qian . Aromatic Alkali Metal Reagents: Structures, Properties and Applications. University Chemistry, 2024, 39(8): 149-162. doi: 10.3866/PKU.DXHX202311054
16. [16]
  Jingwen Wang , Minghao Wu , Xing Zuo , Yaofeng Yuan , Yahao Wang , Xiaoshun Zhou , Jianfeng Yan . Advances in the Application of Electrochemical Regulation in Investigating the Electron Transport Properties of Single-Molecule Junctions. University Chemistry, 2025, 40(3): 291-301. doi: 10.12461/PKU.DXHX202406023
17. [17]
  Mengfei He , Chao Chen , Yue Tang , Si Meng , Zunfa Wang , Liyu Wang , Jiabao Xing , Xinyu Zhang , Jiahui Huang , Jiangbo Lu , Hongmei Jing , Xiangyu Liu , Hua Xu . Epitaxial Growth of Nonlayered 2D MnTe Nanosheets with Thickness-Tunable Conduction for p-Type Field Effect Transistor and Superior Contact Electrode. Acta Physico-Chimica Sinica, 2025, 41(2): 100016-. doi: 10.3866/PKU.WHXB202310029
18. [18]
  Zhiwen HUANG , Qi LIU , Jianping LANG . W/Cu/S cluster-based supramolecular macrocycles and their third-order nonlinear optical responses. Chinese Journal of Inorganic Chemistry, 2025, 41(1): 79-87. doi: 10.11862/CJIC.20240184
19. [19]
  Heng Zhang . Determination of All Rate Constants in the Enzyme Catalyzed Reactions Based on Michaelis-Menten Mechanism. University Chemistry, 2024, 39(4): 395-400. doi: 10.3866/PKU.DXHX202310047
20. [20]
  Xuanzhu Huo , Yixi Liu , Qiyu Wu , Zhiqiang Dong , Chanzi Ruan , Yanping Ren . Integrated Experiment of “Electrolytic Preparation of Cu₂O and Gasometric Determination of Avogadro’s Constant: Implementation, Results, and Discussion: A Micro-Experiment Recommended for Freshmen in Higher Education at Various Levels Across the Nation. University Chemistry, 2024, 39(3): 302-307. doi: 10.3866/PKU.DXHX202308095

Get Citation

PDF

XML

Metrics

PDF Downloads(918)
Abstract views(949)
HTML views(4)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142