Structural transition, dielectric and bonding properties of BeCN2

doi:10.1088/1674-1056/20/1/016201

中国物理B ›› 2011, Vol. 20 ›› Issue (1): 16201-016201.doi: 10.1088/1674-1056/20/1/016201

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Structural transition, dielectric and bonding properties of BeCN₂

缑慧阳, 高发明, 张静武, 李志平

Department of Chemical Engineering, State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China

收稿日期:2010-05-21 修回日期:2010-07-27 出版日期:2011-01-15 发布日期:2011-01-15
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 50672080).

Structural transition, dielectric and bonding properties of BeCN₂

Gou Hui-Yang(缑慧阳), Gao Fa-Ming(高发明)^†, Zhang Jing-Wu(张静武), and Li Zhi-Ping(李志平)

Department of Chemical Engineering, State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China

Received:2010-05-21 Revised:2010-07-27 Online:2011-01-15 Published:2011-01-15
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 50672080).

摘要/Abstract

摘要： By means of first principle total energy calculations, this paper studies the structural transition, elastic, mechanical, dielectric and electronic properties of BeCN₂. The calculations in total energy indicate that under ambient condition, the orthorhombic BeSiN₂-type BeCN₂ (space group Pna2₁) is a more favoured structure than the tetragonal chalcopyrite-type one (space group I-42d). The results of elastic properties reveal that BeCN₂ in both orthorhombic and tetragonal structure has higher bulk and shear moduli and smaller Poisson's ratio. The calculated Vicker hardness of tetragonal phase is 36.8 GPa, indicating a hard material. The analyses of electronic structure and electron density difference demonstrate that these excellent mechanical properties are attributed to the stronger covalent-bonding of CN₄ and BeN₄ subunits in BeCN₂ crystal. Also, the orthorhombic BeCN₂ phase is found to be a transparent semiconductor material with the calculated direct band gap of about 5.56 eV, superior to the indirect band gap of diamond and c-BN. Moreover, it also calculates Born effective charges and dielectric constants of BeCN₂. These results suggest that BeCN₂ may have some useful applications as optoelectronic, optical window and wear resistant materials.

Abstract: By means of first principle total energy calculations, this paper studies the structural transition, elastic, mechanical, dielectric and electronic properties of BeCN₂. The calculations in total energy indicate that under ambient condition, the orthorhombic BeSiN₂-type BeCN₂ (space group Pna2₁) is a more favoured structure than the tetragonal chalcopyrite-type one (space group I-42d). The results of elastic properties reveal that BeCN₂ in both orthorhombic and tetragonal structure has higher bulk and shear moduli and smaller Poisson's ratio. The calculated Vicker hardness of tetragonal phase is 36.8 GPa, indicating a hard material. The analyses of electronic structure and electron density difference demonstrate that these excellent mechanical properties are attributed to the stronger covalent-bonding of CN₄ and BeN₄ subunits in BeCN₂ crystal. Also, the orthorhombic BeCN₂ phase is found to be a transparent semiconductor material with the calculated direct band gap of about 5.56 eV, superior to the indirect band gap of diamond and c-BN. Moreover, it also calculates Born effective charges and dielectric constants of BeCN₂. These results suggest that BeCN₂ may have some useful applications as optoelectronic, optical window and wear resistant materials.

Key words: first-principle electron theory, dielectric, bonding

中图分类号: (Mechanical properties of solids)

62.20.-x

71.20.-b (Electron density of states and band structure of crystalline solids)

缑慧阳, 高发明, 张静武, 李志平. Structural transition, dielectric and bonding properties of BeCN₂[J]. 中国物理B, 2011, 20(1): 16201-016201.

Gou Hui-Yang(缑慧阳), Gao Fa-Ming(高发明), Zhang Jing-Wu(张静武), and Li Zhi-Ping(李志平). Structural transition, dielectric and bonding properties of BeCN₂[J]. Chin. Phys. B, 2011, 20(1): 16201-016201.

参考文献 46

[1]	Karch K and Bechstedt F 1997 Phys. Rev. B 56 7404
[2]	Karch K, Wagner J M and Bechstedt F 1998 Phys. Rev. B 57 7043
[3]	Eewin S C and Zutic I 2004 Nature Mater. 3 410
[4]	Mintairov A, Merz J, Osinsky A, Fuflyigin V and Zhu L D 2000 Appl. Phys. Lett. 76 2517
[5]	Cook B P, Everitt H O, Avrutsky I, Osinsky A, Cai A and Muth J F 2005 Appl. Phys. Lett. 86 121906
[6]	Parlak C and Eryigit R 2006 Phys. Rev. B 73 245217
[7]	Parlak C and Eryigit R 2004 Phys. Rev. B 70 075210
[8]	Janotti A, Wei S H, Zhang S B and Kurtz S 2001 Phys. Rev. B 63 195210
[9]	Jaffe J E and Zunger A 1984 Phys. Rev. B 30 741
[10]	Misaki T, Wakahara A, Okada H and Yoshida A 2004 J. Cryst. Growth 260 125
[11]	Berger T U and Schnick W 1994 J. Alloys Comp. 206 179
[12]	Pyykkö P 1990 Phys. Scr. T 33 52
[13]	Paudel T R and Lambrecht W R L 2007 Phys. Rev. B 76 115205
[14]	Lambrecht W R L, Alldredge E and Kim K 2005 Phys. Rev. B 72 155202
[15]	Groen W A, Kraan M J and With G 1993 J. Europ. Ceram. Soc. 12 413
[16]	Eckerlin V P 1967 Z. Anorg. Allg. Chem. 533 225
[17]	Shaposhnikov V L, Krivosheeva A V, Arnaud F, Lazzari J L and Borisenko V E 2007 Phys. Stat. Sol. B 245 142
[18]	Romer S R, Kroll P and Schnick W 2008 J. Phys.: Condens. Matter 21 275407
[19]	Lambrecht W R L and Segall B 1992 Phys. Rev. B 45 1485
[20]	Petukhov A G, Lambrecht W R L and Segall B 1994 Phys. Rev. B 49 4549
[21]	Kim J Y and Hughbanks T 2000 Inorg. Chem. 39 3092
[22]	Li L H, Li J Q and Wu L M 2008 J. Solid State Chem. 181 2462
[23]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C 2005 Z. Krystallogr. 220 567
[24]	Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566
[25]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[26]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[27]	Mulliken R S 1955 J. Chem. Phys. 23 1833
[28]	Hamann D R, Schluter M and Chiang C 1979 Phys. Rev. Lett. 43 1494
[29]	Refson K, Clark S J and Tulip P R 2006 Phys. Rev. B 73 155114
[30]	Guti'errez G , Men'endez-Proupin E and Singh A K 2006 J. Appl. Phys. 99 103504
[31]	Xu H B and Wang Y X 2009 Acta Phys. Sin. 58 5645 (in Chinese)
[32]	Zhao W J, Xu H B and Wang Y X 2010 Chin. Phys. B 19 016201
[33]	Hill R 1952 Proc. Phys. Soc. London 65 350
[34]	Liang Y C, Li C, Guo W L and Zhang W Q 2009 Phys. Rev. B 79 024111
[35]	Wang H, Li Q, Li Y W, Xu Y, Cui T, Oganov A R and Ma Y M 2009 Phys. Rev. B 79 132109
[36]	Gao F M 2006 Phys. Rev. B 73 132104
[37]	Tse J S, Klug D D and Gao F M 2006 Phys. Rev. B 73 140102(R)
[38]	Gao F M, Tse J S and Klug D D 2007 J. Appl. Phys. 102 084311
[39]	Guo G Y, Ishibashi S, Tamura T and Terakura K 2007 Phys. Rev. B 75 245403
[40]	Gielisse P J, Mitra S S, Plendl J N, Griffis R D, Mansur L C, Marshall R and Pascoe E A 1967 Phys. Rev. 155 1039
[41]	Sun J, Zhou X F, Chen J, Fan Y X, Wang H T, Guo X J, He J L and Tian Y J 2006 Phys. Rev. B 74 193101
[42]	Ohba N, Miwa K, Nagasako N and Fukumoto A 2001 Phys. Rev. B 63 115207
[43]	Karch K and Bechstedt F 1997 Phys. Rev. B 56 7404
[44]	Ching W Y and Rulis P 2006 Phys. Rev. B 73 045202
[45]	Filippetti A and Spaldin N A 2003 Phys. Rev. B 68 045111
[46]	Pruneda J M and Artacho E 2005 Phys. Rev. B 72 085107 endfootnotesize

Structural transition, dielectric and bonding properties of BeCN₂

Structural transition, dielectric and bonding properties of BeCN₂

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