Please wait a minute...
Chin. Phys. B, 2016, Vol. 25(8): 086201    DOI: 10.1088/1674-1056/25/8/086201
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal

Chang-Bao Huang(黄昌保), Hai-Xin Wu(吴海信), You-Bao Ni(倪友保), Zhen-You Wang(王振友), Ming Qi(戚鸣), Chun-Li Zhang(张春丽)
Anhui Provincial Key Laboratory of Photonic Devices and Materials, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, China
Abstract  The structural, electronic, mechanical properties, and frequency-dependent refractive indexes of GaSe1-xSx (x=0, 0.25, and 1) are studied by using the first-principles pseudopotential method within density functional theory. The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe1-xSx (x=0, 0.25, and 1). Doping of ε-GaSe with S strengthens the Ga-X bonds and increases its elastic moduli of C11 and C66. Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of ε-GaSe with S. The calculated results of band gaps suggest that the distance between intralayer atom and substitution of SSe, rather than interlayer force, is a key factor influencing the electronic exciton energy of the layer semiconductor. The calculated refractive indexes indicate that the doping of ε-GaSe with S reduces its refractive index and increases its birefringence.
Keywords:  S-doping GaSe      first-principles      linear response      mechanical properties  
Received:  08 January 2016      Revised:  06 April 2016      Accepted manuscript online: 
PACS:  62.20.de (Elastic moduli)  
  71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)  
  71.20.Nr (Semiconductor compounds)  
  78.20.Fm (Birefringence)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51202250).
Corresponding Authors:  Hai-Xin Wu     E-mail:  hxwu@aiofm.ac.cn

Cite this article: 

Chang-Bao Huang(黄昌保), Hai-Xin Wu(吴海信), You-Bao Ni(倪友保), Zhen-You Wang(王振友), Ming Qi(戚鸣), Chun-Li Zhang(张春丽) First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε-GaSe crystal 2016 Chin. Phys. B 25 086201

[1] Allakhverdiev K R, Yetis M Ö and Ozbek S 2009 Laser Phys. 19 1092
[2] Eckhoff W C, Putnam R S and Wang S X 1996 Appl. Phys. B 63 437
[3] Ding Y J and Khurgin J B 1998 J. Opt. Soc. Am. B 15 1567
[4] Shi W, Ding Y J and Mu X 2002 Appl. Phys. Lett. 80 3889
[5] Imahoko T, Takasago K and Sumiyoshi T 2007 Appl. Phys. B 87 629
[6] Zhong K, Yao J 2010 Opt. Commun. 283 3520
[7] Rao Z, Wang X and Lu Y 2011 Opt. Commun. 284 5472
[8] Ding Y J and Shi W 2006 Laser Phys. 16 562
[9] Suhre D R, Singh N B and Balakrishna V 1997 Opt. Lett. 22 775
[10] Feng Z S and Kang Z H 2008 Opt. Express 16 9978
[11] Hsu Y K, Chen C W and Huang J Y 2006 Opt. Express 14 5484
[12] Feng Z S and Guo J 2014 Opt. Commun. 318 205
[13] Xie J J and Guo J 2013 Opt. Commun. 287 145
[14] Guo J and Xie J J 2013 CrystEngComm 15 6323
[15] Das S, Ghosh C and Voevodina O G 2005 Appl. Phys. B 82 43
[16] Ku S A and Chu W C 2012 Opt. Express 20 5029
[17] Kang Z H and Guo J 2012 Appl. Phys. B 108 545
[18] Kokh K A and Molloy J F 2015 Mater. Chem. Phys. 154 152
[19] Ghalouci L, Benbahi B and Hiadsi S 2013 Comput. Mater. Sci. 67 73
[20] Zhang D W, Jin F T and Yuan J M 2006 Chin. Phys. Lett. 23 1876
[21] Kosobutsky A V, Sarkisov S Y and Brudnyi V N 2013 J. Phys. Chem. Solids 74 1240
[22] Camara M O D, Mauger A and Devos I 2002 Phys. Rev. B 65 125206
[23] Rybkovskiy D V and Arutyunyan N R 2011 Phys. Rev. B 84 085314
[24] Rák Z, Mahanti S D and Mandal K C 2010 Solid State Commun. 150 1200
[25] Rak Z, Mahanti S D and Mandal K C 2010 Phys. Rev. B 82 155203
[26] Rak Z, Mahanti S D and Mandal K C 2009 J. Phys. Chem. Solids 70 344
[27] Rak Z, Mahanti S D and Mandal K C 2009 J. Phys.:Condens. Matter 21 015504
[28] Payne M C, Teter M P and Allan D C J D 1992 Rev. Mod. Phys. 64 1045
[29] Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[30] Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
[31] Ho C H, Wu C C and Cheng Z H 2005 J. Cryst. Growth 279 321
[32] Gonze X and Lee C 1997 Phys. Rev. B 55 10355
[33] Veithen M, Gonze X and Ghosez P 2005 Phys. Rev. B 71 125107
[34] Baroni S, De Gironcoli S and Dal Corso A 2001 Rev. Mod. Phys. 73 515
[35] Sasaki Y and Nishina Y 1981 J. Phys. Soc. Jpn. 50 355
[36] Belenkii G L, Salaev E Y and Suleimanov R A 1985 Solid State Commun. 53 967
[37] Scamarcio G, Cingolani A and Lugar'a M 1989 Phys. Rev. B 40 1783
[1] 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.
[2] Mechanical enhancement and weakening in Mo6S6 nanowire by twisting
Ke Xu(徐克), Yanwen Lin(林演文), Qiao Shi(石桥), Yuequn Fu(付越群), Yi Yang(杨毅),Zhisen Zhang(张志森), and Jianyang Wu(吴建洋). Chin. Phys. B, 2023, 32(4): 046204.
[3] 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.
[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] 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.
[6] 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.
[7] 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.
[8] 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.
[9] 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.
[10] Effect of spatial heterogeneity on level of rejuvenation in Ni80P20 metallic glass
Tzu-Chia Chen, Mahyuddin KM Nasution, Abdullah Hasan Jabbar, Sarah Jawad Shoja, Waluyo Adi Siswanto, Sigiet Haryo Pranoto, Dmitry Bokov, Rustem Magizov, Yasser Fakri Mustafa, A. Surendar, Rustem Zalilov, Alexandr Sviderskiy, Alla Vorobeva, Dmitry Vorobyev, and Ahmed Alkhayyat. Chin. Phys. B, 2022, 31(9): 096401.
[11] 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.
[12] 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.
[13] 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.
[14] Molecular dynamics simulations of mechanical properties of epoxy-amine: Cross-linker type and degree of conversion effects
Yongqin Zhang(张永钦), Hua Yang(杨华), Yaguang Sun(孙亚光),Xiangrui Zheng(郑香蕊), and Yafang Guo(郭雅芳). Chin. Phys. B, 2022, 31(6): 064209.
[15] Evaluation of performance of machine learning methods in mining structure—property data of halide perovskite materials
Ruoting Zhao(赵若廷), Bangyu Xing(邢邦昱), Huimin Mu(穆慧敏), Yuhao Fu(付钰豪), and Lijun Zhang(张立军). Chin. Phys. B, 2022, 31(5): 056302.
No Suggested Reading articles found!