Theoretical calculations of structural, electronic, and elastic properties of CdSe1-xTex: A first principles study

doi:10.1088/1674-1056/25/7/076104

中国物理B ›› 2016, Vol. 25 ›› Issue (7): 76104-076104.doi: 10.1088/1674-1056/25/7/076104

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

Theoretical calculations of structural, electronic, and elastic properties of CdSe_1-xTe_x: A first principles study

M Shakil, Muhammad Zafar, Shabbir Ahmed, Muhammad Raza-ur-rehman Hashmi, M A Choudhary, T Iqbal

1 Department of Physics, Hafiz Hayat Campus, University of Gujrat, Gujrat 50700, Pakistan;
2 Simulation Laboratory, Department of Physics, the Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan

收稿日期:2016-01-17 修回日期:2016-04-06 出版日期:2016-07-05 发布日期:2016-07-05
通讯作者: M Shakil E-mail:shakil101@yahoo.com,m.shakil@uog.edu.pk

Theoretical calculations of structural, electronic, and elastic properties of CdSe_1-xTe_x: A first principles study

M Shakil¹, Muhammad Zafar², Shabbir Ahmed², Muhammad Raza-ur-rehman Hashmi², M A Choudhary², T Iqbal¹

1 Department of Physics, Hafiz Hayat Campus, University of Gujrat, Gujrat 50700, Pakistan;
2 Simulation Laboratory, Department of Physics, the Islamia University of Bahawalpur, Bahawalpur 63100, Pakistan

Received:2016-01-17 Revised:2016-04-06 Online:2016-07-05 Published:2016-07-05
Contact: M Shakil E-mail:shakil101@yahoo.com,m.shakil@uog.edu.pk

摘要/Abstract

摘要： The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of CdSe_1-xTe_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA+U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure CdSe and CdTe binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.

关键词: first principles calculations, density functional theory, II-VI semiconductors, structural, electronic, and elastic properties

Abstract: The plane wave pseudo-potential method was used to investigate the structural, electronic, and elastic properties of CdSe_1-xTe_x in the zinc blende phase. It is observed that the electronic properties are improved considerably by using LDA+U as compared to the LDA approach. The calculated lattice constants and bulk moduli are also comparable to the experimental results. The cohesive energies for pure CdSe and CdTe binary and their mixed alloys are calculated. The second-order elastic constants are also calculated by the Lagrangian theory of elasticity. The elastic properties show that the studied material has a ductile nature.

Key words: first principles calculations, density functional theory, II-VI semiconductors, structural, electronic, and elastic properties

中图分类号: (III-V and II-VI semiconductors)

61.72.uj

73.20.At (Surface states, band structure, electron density of states) 62.20.de (Elastic moduli)

M Shakil, Muhammad Zafar, Shabbir Ahmed, Muhammad Raza-ur-rehman Hashmi, M A Choudhary, T Iqbal. Theoretical calculations of structural, electronic, and elastic properties of CdSe_1-xTe_x: A first principles study[J]. 中国物理B, 2016, 25(7): 76104-076104.

参考文献 40

[1]	Zafar M, Ahmed S, Shakil M and Choudhary M A 2014 Chin. Phys. B 23 106108
[2]	Zafar M, Ahmed S, Shakil M, Choudhary M A and Mahmood K 2015 Chin. Phys. B 24 076106
[3]	Muthukumarasamy N, Balasundaraprabhu R and Jayakumar S 2004 Physica Status Solidi a 201 2312
[4]	Hodes G, Manassen J and Cahen D 1980 J. Am. Chem. Soc. 102 5962
[5]	Muthukumarasamy N, Velumani S, Balasundaraprabhu R, Jayakumar S and Kannan M D 2010 Vacuum 84 1216
[6]	Sebastian P J and Sivaramakrishnan V 1990 J. Phys. D: Appl. Phys. 23 1114
[7]	Kumar L, Singh B P, Misra A and Misra S C K 2005 Physica B 363 102
[8]	Velumani S, Mathew X, Sebastian P J 2003 Solar Energy Materials and Solar Cells 76 359
[9]	Murali K R and Jayasuthaa B 2009 Solar Energy 83 891
[10]	Uthanna S and Reddy P J 1983 Solid State Commun. 45 979
[11]	Mangalhara J P, Thangaraj R and Agnihotri O P 1989 Solar Energy Materials 19 157
[12]	Islam R, Banerjee H D and Rao D R 1995 Thin Solid Films 266 215
[13]	Paolo G and Stefano B 2009 J. Phys.: Condens. Matter 21 395502
[14]	Hohenberg P and Kohn W 1964 Phys. Rev. B 136 864
[15]	Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[16]	Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[17]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[18]	Anisimov V I, Zaanen J and Andersen O K 1991 Phys. Rev. B 44 943
[19]	Wallace D C 1998 Thermodynamics of Crystals, Dover Books on Physics (New York: Dover Publications)
[20]	Murnaghan F D 1944 Proc. Natl. Acad. Sci. USA 30 44
[21]	Vegard L 1921 Zeitschrift für Physik 5 17
[22]	Pyykkö P 2012 Phys. Rev. B 85 024115
[23]	Madelung O, Schultz M and Weiss H 1982 Landolt-Bornstein Numerical Data and Functional Relationships in Science and Technology (Berlin: Springer-Verlag)
[24]	Ameri M and Fodil M 2012 Materials Sciences & Applications 3 768
[25]	Cardona M, Madelung O, Habeke G and Rössler U 1982 Semiconductors Physics of Group IV Elements and III-V Compounds ( Hellwege K H and Madelung O, Ed) Landolt-Bornstein, New series, Group III, 17
[26]	Al-Douri Y, Reshak A H, Baaziz H, Charifi Z, Khenata R, Ahmad S and Hashim U 2010 Solar Energy 84 1979
[27]	Guo L, Zhang S, Feng W, Hu G and Li W 2013 J. Alloys Compd. 579 583
[28]	Ouendadji S, Ghemid S, Meradji H and Hassan F E H 2010 Computational Materials Science 48 206
[29]	Fleszar A and Hanke W 2005 Phys. Rev. B 71 045207
[30]	Khan I, Ahmad I, Aliabad H and Maqbool M 2012 Computational Physics (physicscompph) arXiv:12010870
[31]	Rozale H, Lazreg A, Chahed A and Ruterana P 2009 Superlattices and Microstructures 46 554
[32]	Patil S and Pawar P 2012 Biological and Physical Sciences 2 1472
[33]	Cohen M L 1985 Phys. Rev. B 32 7988
[34]	Shein I R and Ivanovskii A L 2008 J. Physics: Condens. Matter 20 415218
[35]	Chung D and Buessem W 1967 J. Appl. Phys. 38 2535
[36]	Pugh S F 1954 The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science 45 823
[37]	Dao M, Chollacoop N, Van Vliet K, Venkatesh T and Suresh S 2001 Acta Materialia 49 3899
[38]	Sharma S, Verma A S, Sarkar B K, Bhandari R and Jindal V K 2011 AIP Conference Proceedings 1393 229
[39]	Deligoz E, Colakoglu K and Ciftci Y 2006 Physica B 373 124
[40]	Kheloufi N and Bouzid A 2016 J. Alloys Compd. 659 295

Theoretical calculations of structural, electronic, and elastic properties of CdSe_1-xTe_x: A first principles study

Theoretical calculations of structural, electronic, and elastic properties of CdSe_1-xTe_x: A first principles study

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 40

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability[J]. 中国物理B, 2023, 32(4): 47102-047102.
[2]	Zitong Zhao(赵梓彤), Ran Liu(刘然), Linlin Guo(郭琳琳), Shuang Liu(刘爽), Minghong Sui(隋明宏), Bo Liu(刘波), Zhen Yao(姚震), Peng Wang(王鹏), and Bingbing Liu(刘冰冰). Pressure-induced structural transition and low-temperature recovery of sodium pentazolate[J]. 中国物理B, 2023, 32(4): 46202-046202.
[3]	Alexander S Sharipov, Alexey V Pelevkin, and Boris I Loukhovitski. A simple semiempirical model for the static polarizability of electronically excited atoms and molecules[J]. 中国物理B, 2023, 32(4): 43301-043301.
[4]	Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). A theoretical study of fragmentation dynamics of water dimer by proton impact[J]. 中国物理B, 2023, 32(3): 33401-033401.
[5]	Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation[J]. 中国物理B, 2023, 32(3): 37102-037102.
[6]	Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Ferroelectricity induced by the absorption of water molecules on double helix SnIP[J]. 中国物理B, 2023, 32(3): 37701-037701.
[7]	Ming Yan(闫明), Zhi-Yuan Xie(谢志远), and Miao Gao(高淼). High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride[J]. 中国物理B, 2023, 32(3): 37104-037104.
[8]	Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes[J]. 中国物理B, 2023, 32(2): 28201-028201.
[9]	Jie Zhou(周洁), Cheng Yuan(袁诚), Zu-Yu Qian(钱祖燏), Bing-Hong Wang(汪秉宏), and Sen Nie(聂森). Analysis of cut vertex in the control of complex networks[J]. 中国物理B, 2023, 32(2): 28902-028902.
[10]	Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse[J]. 中国物理B, 2023, 32(1): 13201-013201.
[11]	Rui Yu(余睿), Zhe Sheng(盛喆), Wennan Hu(胡文楠), Yue Wang(王越), Jianguo Dong(董建国), Haoran Sun(孙浩然), Zengguang Cheng(程增光), and Zengxing Zhang(张增星). A field-effect WSe₂/Si heterojunction diode[J]. 中国物理B, 2023, 32(1): 18505-018505.
[12]	Ruizhi Qiu(邱睿智), Liuhua Xie(谢刘桦), and Li Huang(黄理). Site selective 5f electronic correlations in β-uranium[J]. 中国物理B, 2023, 32(1): 17101-017101.
[13]	Ling Liu(刘玲), Xiaoyan Wu(吴小龑), Guodong Liu(刘国栋), Tigang Ning(宁提纲),Jian Xu(许建), and Haidong You(油海东). Optoelectronic oscillator-based interrogation system for Michelson interferometric sensors[J]. 中国物理B, 2022, 31(9): 90702-090702.
[14]	Jiaqi Li(李嘉琪), Xinlu Cheng(程新路), and Hong Zhang(张红). Theoretical study of M₆X₂ and M₆XX' structure (M = Au, Ag; X,X' = S, Se): Electronic and optical properties, ability of photocatalytic water splitting, and tunable properties under biaxial strain[J]. 中国物理B, 2022, 31(9): 97101-097101.
[15]	Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). First-principles study of a new BP₂ two-dimensional material[J]. 中国物理B, 2022, 31(8): 86107-086107.