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Chin. Phys. B, 2010, Vol. 19(11): 117103    DOI: 10.1088/1674-1056/19/11/117103
CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES Prev   Next  

Electronic and optical properties of pure and Ce3+-doped CaS single crystals: a first-principles prediction

Chen Zhong-Jun(陈中钧)a)† and Tian Dong-Bin(田东斌)b)
a Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China; b School of Microelectronic and Solid-State Electronic, University of Electronic Science and Technology of China, Chengdu 610054, China
Abstract  This paper investigates the electronic and optical properties for pure and Ce3+-doped CaS crystals by using the first-principles total energy calculations. The results show that CaS:Ce has a direct band gap of 2.16 eV, and the top of the valence band is determined by S 3p states and the bottom of the conduction band is determined by Ce 4f states, respectively. Our results validate that the yellow emission from CaS:Ce is produced by doped cerium and the green emission quenches at 12.5% cerium concentration. The Ce–S bond shows more covalent character than the Ca–S bond.
Keywords:  CaS:Ce      density functional theory      electronic properties      optical properties  
Received:  05 May 2010      Revised:  26 May 2010      Accepted manuscript online: 
PACS:  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.20.Ps (Other inorganic compounds)  
  78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))  

Cite this article: 

Chen Zhong-Jun(陈中钧) and Tian Dong-Bin(田东斌) Electronic and optical properties of pure and Ce3+-doped CaS single crystals: a first-principles prediction 2010 Chin. Phys. B 19 117103

[1] Liu Y P, Chen Z Y, Fan Y W, Ba W Z, Guo Q, Lu W, Tang X Q and Du Y Z 2008 Chin. Phys. B 17 3156
[2] Jia D D, Wu B Q, Zhu J and Lu L 1999 Chin. Phys. 8 813
[3] Smet P, Wauters D, Poelman D and Meirhaeghe R L V 2001 Solid State Commun. 118 59
[4] Wauters D, Poelman D, Meirhaeghe R L V and Cardon F 2000 J. Phys.: Condens. Matter 12 3901
[5] Smet P F, Gheluwe J V, Poelman D and Meirhaeghe R L V 2003 J. Lumin. 104 145
[6] Pham-Thi M 1995 J. Alloys Compd. 225 547
[7] Tanaka S, Yoshiyama H, Nakamura K, Wada S, Morita H and Kobayashi H 1991 J. Appl. Phys. 30 L1021
[8] Vecht A, Mayo J W and Higton M H 1977 Digest SID International Symposium (Los Angeles: Society for Information Display) p88
[9] Vecht A, Waite M, Higton M H and Ellis R 1981 J. Lumin. 24/25 917
[10] Vij D R and Mathur V K 1969 Ind. J. Pure Appl. Phys. 7 638
[11] Vij D R, Mathur V K, Shanker V and Ghosh P K 1976 J. Phys. D: Appl. Phys 9 1509
[12] Shanker V, Tanaka S, Shiiki M, Deguchi H, Kobayashi H and Sasakura H 1984 Appl. Phys. Lett. 45 960
[13] Kim H K, Park H L, Yu I, Chang S K and Chung C H 1990 J. Mater. Sci. Lett. 9 57
[14] Jia D, Meltzer R S and Yen W M 2002 J. Lumin. 99 1
[15] Zhao L, Lu P F, Yu Z Y, Liu Y M, Wang D L and Ye H 2010 Chin. Phys. B 19 056104
[16] Cheng Z D, Ling T and Zhu J 2010 Chin. Phys. B 19 057101
[17] Chen Z J, Xiao H Y and Zu X T 2005 Acta Phys. Sin. 54 5301 (in Chinese)
[18] Xu L, Tang C Q and Qian J 2010 Acta Phys. Sin. 59 2721 (in Chinese)
[19] Chen Z J, Xiao H Y and Zu X T 2007 Physica B: Condensed Matter 391 193
[20] Hammer B, Hansen L B and Norskov J K 1999 Phys. Rev. B 59 7413
[21] Hamann D R, Schluter M and Chiang C 1979 Phys. Rev. Lett. 43 1494
[22] Xu Y N and Ching W Y 1991 Phys. Rev. B 44 7787
[23] Xu Y N and Ching W Y 1991 Phys. Rev. B 44 11048
[24] Xu Y N and Ching W Y 1991 Phys. Rev. B 44 5332
[25] Loughlin S, French R H, Ching W Y, Xu Y N and Slack G A 1993 Appl. Phys. Lett. 63 1182
[26] Xu Y N and W Y Ching 1993 Phys. Rev. B 48 17695
[27] French R H, Glass S J, Oguchi F S, Xu Y N and Ching W Y 1993 Phys. Rev. B 49 5133
[28] Ching W Y, Liu L and Xu Y N 1994 Ferroelectric 153 25
[29] Xu Y N and Ching W Y 1991 Phys. Rev. B 43 4461
[30] Xu Y N and Ching W Y 1993 Phys. Rev. B 48 4335
[31] Ekbundity S and Chizmeshyayz A 1996 J. Phys.: Condens Matter 8 8251
[32] Luo H, Green R G, Ghandehari K, Li T and Ruoff A L 1994 Phys. Rev. B 50 16232
[33] Chen Z J, Zu X T, Wang Y X and Xue S W 2009 J. Appl. Phys. 105 063532
[34] Stepanyuk V S and Szasz A 1989 Phys. Status Solidi B 155 215
[35] Pandey R, Jaffe J E and Kunz A B 1991 Phys. Rev. B 43 9228
[36] Ching W Y, Gan F and Huang M Z 1995 Phys. Rev. B 52 1596
[37] Kaneko Y, Morimoto K and Koda T 1983 J. Phys. Soc. Jpn. 52 4385
[38] Kaneko Y and Koda T 1988 J. Cryst. Growth 86 72
[39] Saha S, Sinha T P and Mookerjee A 2000 Phys. Rev. B 62 8828
[40] Shaukat A, Saeed Y, Ikram N and Akbarzadeh H 2008 Eur. Phys. J. B 62 439
[41] Hughes J P and Sipe J E 1996 Phys. Rev. B 53 10751
[42] Lines M E 1990 Phys. Rev. B 41 3372 endfootnotesize
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