Be-composition effect on structure, electronic and optical properties of BexZn1-xO alloys

doi:10.1088/1674-1056/20/3/036104

Abstract This paper carries out first principles calculation of the structure, electronic and optical properties of Be_xZn_1-xO alloys based on the density-functional theory for the compositions x=0.0, 0.25, 0.5, 0.75, 1.0. The lattice constants deviations of alloys obey Vegard's law well. The Be_xZn_1-xO alloys have the direct band gap ($\varGamma$–$\varGamma$) character, and the bowing coefficients are less than the available theoretical values. Moreover, it investigates in detail the optical properties (dielectric functions, absorption spectrum and refractive index) of these ternary mixed crystals. The obtained results agree well with the available theoretical and experimental values.

Keywords: alloys optical properties generalized gradient approximation Be_xZn_1-xO

Received: 06 September 2010
Revised: 22 October 2010
Accepted manuscript online:

PACS:	61.66.Dk	(Alloys )
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	77.55.hf	(ZnO)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10974139 and 10964002), the Specialized Research Fund for the Doctoral Program of Higher Education of China (Grant No. 20050610010), the Science-Technology Foundation of Guizhou Province of China (Grant Nos. [2009]2066, [2009]06 and [2010]2146), the Project of Aiding Elites' Research Condition of Guizhou Province of China (Grant No. TZJF-2008-42).

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Lü Bing(吕兵), Zhou Xun(周勋), Linghu Rong-Feng(令狐荣锋), Wang Xiao-Lu(王晓璐), and Yang Xiang-Dong(杨向东) Be-composition effect on structure, electronic and optical properties of Be_xZn_1-xO alloys 2011 Chin. Phys. B 20 036104

[1]	Keis K, Magnusson E, Lindstrom H, Lindquist S E and Hagfeldt A 2002 Sol. Energy Mater. Sol. Cells 73 51
[2]	Golego N, Studenikin S A and Cocivera M 2000 J. Electron. Chem. Soc. 147 1592
[3]	Huang M H, Mao S, Feick H, Yan H, Wu Y, Kind H, Weber E, Russo R and Yang P 2001 Science 292 1897
[4]	Johnson J C, Yan H, Schaller R D, Haber L H, Saykally R J and Yang P 2001 J. Phys. Chem. B 105 11387
[5]	Sanati M, Hart G L W and Zunger A 2003 Phys. Rev. B bf 68 155210
[6]	Ohtomo A, Kawasaki M, Ohkubo I, Koinuma H, Yasuda T and Segawa Y 1999 Appl. Phys. Lett. 75 980
[7]	Makino T, Segawa Y, Kawasaki M, Ohtomo A, Shiroki R, Tamura K, Yasuda T and Koinuma H 2001 Appl. Phys. Lett. 78 1237
[8]	P'erez J Z, Sanjos'e V M, Lorenz M, Benndorf G, Heitsch S, Spemann D and Grundmann M 2006 J. Appl. Phys. 99 023514
[9]	Vigil O, Vaillant L, Cruz F, Santana G, Morales-Acevedo A and Contreras-Puente G 2000 Thin Solid Films 53 361
[10]	Yun J N, Zhang Z Y,Yan J F and Deng Z H 2010 Chin. Phys. B 19 17101
[11]	Yao W J, Yu Z Y and Liu Y M 2010 Chin. Phys. B 19 77101
[12]	Wu H P, Deng K M, Tan W S, Xiao C Y, Hu F L and Li Q X 2009 Chin. Phys. B 18 5008
[13]	Amrani B, Ahmed R and Hassan F El Haj 2007 Comput. Mater. Sci. 40 66
[14]	Rozale H, Bouhafs B and Ruterana P 2007 Superlattice and Microst. 42 165
[15]	Fan X F, Zhu Z X, Ong Y S, Lu Y M, Shen Z X and Kuo J L 2007 Appl. Phys. Lett. 91 121121
[16]	Duan Y F, Shi H L and Qin L X 2008 Phys. Lett. A bf 372 2930
[17]	Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[18]	Zunger A, Wei S H, Ferreira L G and Bernsrd J E 1990 Phys. Rev. Lett. 65 353
[19]	Madelung O, Schultz M and Weiss H 1982 Numerical Data and Functional and Relationships in Science and Technology (Berlin: Springer-Verlag) p97
[20]	Hazen R M and Finger L W 1986 J. Appl. Phys. 59 3728
[21]	Charifi Z, Baaziz H and Hussain R A 2007 Phys. Status Solidi. B 244 3154
[22]	Vegard L 1921 Z. Phys. 5 17
[23]	Hassan E H, Hashemifar F J and Akbarzadeh H 2006 Phys. Rev. B 73 195202
[24]	Ryua Y R, Lee T S, Lubguban J A, Corman A B, White H W, Leem J H, Han M S, Park Y S, Youn C J and Kim W J 2006 Appl. Phys. Lett. 88 052103
[25]	Mang A, Reimann K and Rubenacke S 1995 Solid State Commun. 94 251
[26]	Massidda S, Resta R, Posternak M and Baldereschi A 1995 it Phys. Rev. B 52 16977
[27]	Griindler R, Breuer K and Tews W 1978 Phys. Statu Solidi (b) 86 329
[28]	Chang K J, Froyen S and Cohen M L 1983 J. Phys. C: Solid State Phys. 16 3475
[29]	Bernard J E and Zunger A 1986 Phys. Rev. B 34 5992
[30]	Lide D R 1991 Handbook of Chemistry and Physics (New York: CRC Press) p248
[31]	Nazir S, Ikrama N, Amin B, Tanveer M, Shaukat A and Saeed Y 2009 J. Phys. and Chem. of Solid. 70 874
[32]	Groh D, Pandey R, Sahariah M B, Amzallag E, Baraille I and R'erat M 2009 J. Phys. and Chem. of Solid. 70 789
[33]	Penn D R 1962 Phys. Rev. 128 2093
[34]	Goldhahn R, Scheiner J, Shokhovets S, Frey T, Ko Ehler U, As D J and Lischkam K 1999 Phys. Status Solidi (B) 216 265
[35]	Yen T S, Kuo C K, Han W L, Qui Y H and Huang Y Z 1983 J. Am. Ceram. Soc. 66 860

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Be-composition effect on structure, electronic and optical properties of BexZn1-xO alloys

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Be-composition effect on structure, electronic and optical properties of Be_xZn_1-xO alloys