Electronic structure and optical properties of MgxZn1-xS bulk crystal using first-principles calculations

doi:10.1088/1674-1056/23/10/107102

Abstract We perform the first-principles calculations within the framework of density functional theory to determine the electronic structure and optical properties of Mg_xZn_1-xS bulk crystal. The results indicate that the electronic structure and optical properties of Mg_xZn_1-xS bulk crystal are sensitive to the Mg impurity composition. In particular, the Mg_xZn_1-xS bulk crystal displays a direct band structure and the band gap increases from 2.05 eV to 2.91 eV with Mg dopant composition value x increasing from 0 to 0.024. The S 3p electrons dominate the top of valence band, while the Zn 4s electrons and Zn 3p electrons occupy the bottom of conduction band in Mg_xZn_1-xS bulk crystal. Moreover, the dielectric constant decreases and the optical absorption peak obviously has a blue shift. The calculated results provide important theoretical guidance for the applications of Mg_xZn_1-xS bulk crystal in optical detectors.

Keywords: first-principles Mg_xZn_1-xS electronic structure optical properties

Received: 10 March 2014
Revised: 21 April 2014
Accepted manuscript online:

PACS:	71.20.-b	(Electron density of states and band structure of crystalline solids)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))

Fund: Projected supported by the National Natural Science Foundation of China (Grant Nos. 61076042 and 61474048).

Corresponding Authors: Xu Zhi-Mou
E-mail: xuzhimou@hust.edu.cn

About author: 71.20.-b; 78.20.Ci

Cite this article:

Yu Zhi-Qiang (余志强), Xu Zhi-Mou (徐智谋), Wu Xing-Hui (武兴会) Electronic structure and optical properties of Mg_xZn_1-xS bulk crystal using first-principles calculations 2014 Chin. Phys. B 23 107102


[1]	Yu Y, Zhou J, Han H, Zhang C, Cai T, Song C and Gao T 2009 J. Alloys Compd. 471 492

[2]	Nistor S V, Stefan M, Nistor L C, Goovaerts E and Tendeloo G V 2010 Phys. Rev. B 81 035336

[3]	Tran T K, Park W, Tong W, Kyi M M, Wagner B K and Summers C J 1997 J. Appl. Phys. 81 2803

[4]	Fang X S, Wu L M and Hu L F 2011 Adv. Mater. 23 585

[5]	Moreau J W, Weber P K, Martin M C, Gilbert B, Hutcheon I D and Banfield J F 2007 Science 316 1600

[6]	Jiang Y, Meng X, Liu J, Xie Z, Lee C S and Lee S T 2003 Adv. Mater. 15 323

[7]	Li Y Q, Zapien J A, Shan Y Y, Liu Y K and Lee S T 2006 Appl. Phys. Lett. 88 013115

[8]	Hoa T T Q, The N D, Vitie S M, Nam N H, Vu L V, Canh T D and Long N N 2011 Opt. Mater. 33 308

[9]	Kim S, Lim T, Jung M, Kong K J, An K S and Ju S 2010 J. Lumin. 130 2153

[10]	Inoue R, Kitagawa M, Nishigaki T, Ichino K, Kobayashi H, Ohishi M and Saito H 1998 J. Cryst. Growth 184-185 1076

[11]	Chen Z, Li X X, Chen N, Du G P, Li Y S, Liu G H and Suen Y M 2012 Mater. Sci. Eng. B 177 337

[12]	Hu C E, Zeng Z Y, Cheng Y, Chen X R and Cai L C 2008 Chin. Phys. B 17 3867

[13]	Segall M D, Lindan P, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717

[14]	Yu Z Q 2012 Acta Phys. Sin. 61 217102 (in Chinese)

[15]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C 2005 Z. Kristallogr 220 567

[16]	Perdew J, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865

[17]	Furdyna J K 1988 J. Appl. Phys. 64 29

[18]	Zhang J H, Ding J W, Cao J X and Zhang Y L 2011 J. Solid State Chem. 184 477

[19]	Ding J X, Zapien J A, Chen W W, Lifshitz Y, Lee S T and Meng X M 2004 Appl. Phys. Lett. 85 2361

[20]	Yu Z Q, Zhang C H and Lang J X 2014 Acta Phys. Sin. 63 067102 (in Chinese)

[21]	Penn D R 1962 Phys. Rev. 128 2093

[1]	Effects of phonon bandgap on phonon-phonon scattering in ultrahigh thermal conductivity θ-phase TaN Chao Wu(吴超), Chenhan Liu(刘晨晗). Chin. Phys. B, 2023, 32(4): 046502.
[2]	Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[3]	First-principles study of the bandgap renormalization and optical property of β-LiGaO₂ Dangqi Fang(方党旗). Chin. Phys. B, 2023, 32(4): 047101.
[4]	Prediction of one-dimensional CrN nanostructure as a promising ferromagnetic half-metal Wenyu Xiang(相文雨), Yaping Wang(王亚萍), Weixiao Ji(纪维霄), Wenjie Hou(侯文杰),Shengshi Li(李胜世), and Peiji Wang(王培吉). Chin. Phys. B, 2023, 32(3): 037103.
[5]	High-temperature ferromagnetism and strong π-conjugation feature in two-dimensional manganese tetranitride Ming Yan(闫明), Zhi-Yuan Xie(谢志远), and Miao Gao(高淼). Chin. Phys. B, 2023, 32(3): 037104.
[6]	Rational design of Fe/Co-based diatomic catalysts for Li-S batteries by first-principles calculations Xiaoya Zhang(张晓雅), Yingjie Cheng(程莹洁), Chunyu Zhao(赵春宇), Jingwan Gao(高敬莞), Dongxiao Kan(阚东晓), Yizhan Wang(王义展), Duo Qi(齐舵), and Yingjin Wei(魏英进). Chin. Phys. B, 2023, 32(3): 036803.
[7]	Single-layer intrinsic 2H-phase LuX₂ (X = Cl, Br, I) with large valley polarization and anomalous valley Hall effect Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), Yuan-Shuo Liu(刘元硕), Shuai Fu(傅帅),Xiao-Ning Cui(崔晓宁), Yi-Hao Wang(王易昊), and Chang-Wen Zhang(张昌文). Chin. Phys. B, 2023, 32(3): 037306.
[8]	Li₂NiSe₂: A new-type intrinsic two-dimensional ferromagnetic semiconductor above 200 K Li-Man Xiao(肖丽蔓), Huan-Cheng Yang(杨焕成), and Zhong-Yi Lu(卢仲毅). Chin. Phys. B, 2023, 32(3): 037501.
[9]	First-principles prediction of quantum anomalous Hall effect in two-dimensional Co₂Te lattice Yuan-Shuo Liu(刘元硕), Hao Sun(孙浩), Chun-Sheng Hu(胡春生), Yun-Jing Wu(仵允京), and Chang-Wen Zhang(张昌文). Chin. Phys. B, 2023, 32(2): 027101.
[10]	Optical and electrical properties of BaSnO₃ and In₂O₃ mixed transparent conductive films deposited by filtered cathodic vacuum arc technique at room temperature Jian-Ke Yao(姚建可) and Wen-Sen Zhong(钟文森). Chin. Phys. B, 2023, 32(1): 018101.
[11]	First-principles study on β-GeS monolayer as high performance electrode material for alkali metal ion batteries Meiqian Wan(万美茜), Zhongyong Zhang(张忠勇), Shangquan Zhao(赵尚泉)^†, and Naigen Zhou(周耐根)^‡. Chin. Phys. B, 2022, 31(9): 096301.
[12]	Effects of oxygen concentration and irradiation defects on the oxidation corrosion of body-centered-cubic iron surfaces: A first-principles study Zhiqiang Ye(叶志强), Yawei Lei(雷亚威), Jingdan Zhang(张静丹), Yange Zhang(张艳革), Xiangyan Li(李祥艳), Yichun Xu(许依春), Xuebang Wu(吴学邦), C. S. Liu(刘长松), Ting Hao(郝汀), and Zhiguang Wang(王志光). Chin. Phys. B, 2022, 31(8): 086802.
[13]	Machine learning potential aided structure search for low-lying candidates of Au clusters Tonghe Ying(应通和), Jianbao Zhu(朱健保), and Wenguang Zhu(朱文光). Chin. Phys. B, 2022, 31(7): 078402.
[14]	Bandgap evolution of Mg₃N₂ under pressure: Experimental and theoretical studies Gang Wu(吴刚), Lu Wang(王璐), Kuo Bao(包括), Xianli Li(李贤丽), Sheng Wang(王升), and Chunhong Xu(徐春红). Chin. Phys. B, 2022, 31(6): 066205.
[15]	Temperature dependence of bismuth structures under high pressure Xiaobing Fan(范小兵), Shikai Xiang(向士凯), and Lingcang Cai(蔡灵仓). Chin. Phys. B, 2022, 31(5): 056101.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Electronic structure and optical properties of MgxZn1-xS bulk crystal using first-principles calculations

Cite this article:

Online attention

Electronic structure and optical properties of Mg_xZn_1-xS bulk crystal using first-principles calculations