First-principles study of strain effect on magnetic and optical properties in (Ga, Mo)Sb

Pan Feng-Chun; Lin Xue-Ling; Wang Xu-Ming

doi:10.7498/aps.71.20212316

Abstract

In recent decades, as a kind of critical material in spintronics field, the diluted magnetic semiconductor with high temperature and intrinsic ferromagnetism has attracted extensive attention. In order to explore the approach to enhancing Curie temperature (T_C), the LDA+U method of the first-principles calculation is adopted to study the effect of strain on electronic structure, magnetic and optical properties in Mo doped GaSb system. The results indicate that the structure of GaSb is stable with strain in a range of –6%—2.5%. Plasticity and toughness of GaSb increase under compressive strains, which is conducive to the improvement of the mechanical properties. The strain affects the electronic structure of Mo_Ga greatly. In a range from –3% to –1.2%, Mo_Ga is in the low spin state (LSS) with a 1${\mu _{{\rm{B}}}}$local magnetic moment, while in a range of –1.1%—2%, Mo_Ga is in high spin state (HSS) with a 3${\mu _{{\rm{B}}}}$moment. The magnetic interactions between Mo_Ga and Mo_Ga are all ferromagnetic for LSS and so is the case for HSS, although they are different in coupling intensity and mechanism. In particular, appropriate compressive strains can improve the strength of ferromagnetic coupling effectively and are favorable for the preparation of the GaSb-based diluted magnetic semiconductors with high Curie temperatures and inherent ferromagnetism. Moreover, we find that Mo can greatly improve the polarization capability of GaSb and play a vital role in forming and separating the electron-hole pairs, and thus further improving the photoelectric conversion capability for long wave photons. The energy required to absorb photons for inter-band transition of electrons decreases because of the impurity levels induced by Mo, which leads the absorption edge to be red-shifted. The optical properties of (Ga,Mo)Sb in infrared region are further enhanced by the tensile strain.

Keywords:

Authors and contacts

School of Physics and Electronic-Electrical Engineering, Ningxia University, Yinchuan 750021, China

Corresponding author: Wang Xu-Ming, wang_xm@126.com

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11764032, 11665018).

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References

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[13]	Da Pieve F, Di Matteo S, Rangel T, Giantomassi M, Lamoen D, Rignanese G M, Gonze X 2013 Phys. Rev. Lett. 110 136402 Google Scholar
[14]	Chou H, Lin C P, Huang J C A, Hsu H S 2008 Phys. Rev. B 77 245210 Google Scholar
[15]	Sato K, Dederichs P H, Katayama-Yoshida H, Kudrnovsky J 2004 J. Phys.: Condens. Matter 16 S5491 Google Scholar
[16]	Tu N T, Hai P N, Anh L D, Tanaka M 2015 Phys. Rev. B 92 144403 Google Scholar
[17]	Tu N T, Hai P N, Le D A, Tanaka M 2014 Appl. Phys. Lett. 105 132402 Google Scholar
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[40]	Straumanis M E, Kim C D 1965 J. Electrochem. Soc. 112 112 Google Scholar
[41]	Straumanis M E, Kim C D 1965 J. Appl. Phys. 36 3822 Google Scholar
[42]	Jakowetz W, Ruhle W, Breuninger, Pilkuhn M 1972 Phys. Status Solidi (A) 12 169 Google Scholar
[43]	Van de Walle C G, Neugebauer J 2004 J. Appl. Phys. 95 3851 Google Scholar
[44]	Zota C B, Kim S H, Yokoyama M, Takenaka M, Takagi S 2012 Appl. Phys. Express 5 071201 Google Scholar
[45]	Yokoyama M, Nishi K, Kim S, Yokoyama H, Takenaka M, Takagi S 2014 Appl. Phys. Lett. 104 093509 Google Scholar
[46]	Watt J P 1980 J. Appl. Phys. 51 1520 Google Scholar
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[48]	Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 76 054115 Google Scholar
[49]	Hill B R 1952 Proc. Phys. Soc. A65 349
[50]	Li K Y, Ding Z S, Xue D F 2011 Phys. Status Solidi (B) 248 1227 Google Scholar
[51]	Hao Y L, Li S J, Sun S Y, Zheng C Y, Yang R 2007 Acta Biomater. 3 277 Google Scholar
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[64]	Kim J M, Dutta P S, Brown E, Borrego J M, Greiff P 2013 Semicond. Sci. Technol. 28 065002 Google Scholar
[65]	Liu Z, Qiu K 2017 Energy 141 892 Google Scholar
[66]	Lou Y Y, Zhang X L, Huang A B, Wang Y 2017 Sol. Energy Mater. Sol. Cells 172 124 Google Scholar
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Cited By

图 1 GaSb超晶胞结构, 其中大的绿色球代表Ga原子, 小的紫色球代表Sb原子

Figure 1. Structure of GaSb supercell, where the big green balls and small purple balls denote Ga and Sb atoms, respectively.

DownLoad: Full-Size Img PowerPoint

图 2 力学稳定性判据

Figure 2. Criteria of mechanical stability.

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图 3 (Ga, Mo)Sb体系在HSS和LSS下的态密度图　(a) 零应变下的TDOS; (b)零应变下Mo-4d电子的PDOS; (c) –1.2%应变下的TDOS; (d) –1.2%应变下Mo-4d电子的PDOS

Figure 3. Density of states (DOS) of (Ga, Mo)Sb in HSS and LSS: (a) TDOS and (b) PDOS of Mo-4d without strain; (c) the TDOS and (d) the PDOS of Mo-4d under –1.2% strain.

DownLoad: Full-Size Img PowerPoint

图 4 (a) 应变下, (Ga, Mo)Sb体系中掺杂Mo原子和近邻Sb原子的磁矩; (b) 应变下, S(12)和S(23)结构的ΔE

Figure 4. (a) Magnetic moments contributed by Mo and neighbor Sb (N Sb) under strains and (b) ΔE of S(12) and S(23) under strains, respectively.

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图 5 等值面为0.01 e/Å³的空间自旋密度图　(a) HSS下Mo_Ga; (b) LSS下Mo_Ga; (c) HSS下S(12)结构FM耦合; (d) LSS下S(23)结构FM耦合

Figure 5. The spatial spin density for (a) Mo_Ga under HSS, (b) Mo_Ga under LSS, (c) FM coupling of S(12) under HSS, (d) FM coupling of S(23) under LSS, respectively. The isovalue is set to 0.01 e/Å³.

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图 6 d电子轨道四面体晶场分裂示意图

Figure 6. Diagram of Mo-4d orbital splitting under tetrahedral crystal field.

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图 7 (Ga, Mo)Sb体系的能带图　(a)零应变下HSS; (b) –1.2%应变下LSS. 黑色实线表示自旋向上的能带, 红色虚线表示自旋向下的能带. 在能量为0处的水平蓝色虚线表示费米能级

Figure 7. Band structures of (Ga, Mo)Sb in (a) HSS without strain and (b) LSS under –1.2% strain. Black solid lines and red dotted lines denote spin-up and spin-down bands, respectively. The horizontal blue dotted lines located at 0 energy are Fermi levels.

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图 8 (a) 应变下, GaSb和(Ga, Mo)Sb的光学吸收谱; (b) 应变下, GaSb和(Ga, Mo)Sb的复介电函数, 实线代表实部, 虚线代表虚部

Figure 8. (a) Absorption spectra and (b) complex dielectric function of GaSb and (Ga, Mo)Sb under strains. In panel (b) solid and dotted lines denote real and imaginary parts, respectively.

DownLoad: Full-Size Img PowerPoint

表 1 应变下GaSb的体积模量B、剪切模量G、泊松比$\gamma $和B/G

Table 1. Bulk modulus B, shear modulus G, Poisson ratio $\gamma $ and B/G under strains.

Strain/%	B/GPa	G/GPa	$\gamma $	B/G
–6	148.21	37.67	0.38	3.93
–5	129.66	43.08	0.35	3.01
–3.7	109.93	43.85	0.32	2.51
–2	90.03	43.30	0.29	2.08
0	68.77	47.21	0.22	1.46
0.5	68.73	47.17	0.22	1.47
1	64.26	45.47	0.21	1.48
1.5	61.35	40.38	0.20	1.52
2	55.49	38.02	0.20	1.53

DownLoad: CSV

[1]	Ohno H 1998 Science 281 951 Google Scholar
[2]	Dietl T, Ohno H, Matsukura F, Cibert J, Ferrand D 2000 Science 287 1019 Google Scholar
[3]	Dietl T 2010 Nat. Mater. 9 965 Google Scholar
[4]	Sato K, Bergqvist L, Kudrnovsky J, Dederichs P H, Eriksson O, Turek I, Sanyal B, Bouzerar G, Katayama-Yoshida H, Dinh V A, Fukushima T, Kizaki H, Zeller R 2010 Rev. Modern Phys. 82 1633 Google Scholar
[5]	Dietl T, Ohno H 2014 Rev. Mod. Phys. 86 187 Google Scholar
[6]	王少霞, 赵旭才, 潘多桥, 庞国旺, 刘晨曦, 史蕾倩, 刘桂安, 雷博程, 黄以能, 张丽丽 2020 物理学报 69 197101 Google Scholar Wang S X, Zhao X C, Pan D Q, Pang G W, Liu C X, Shi L Q, Liu G A, Lei B C, Huang Y N, Zhang L L 2020 Acta Phys. Sin. 69 197101 Google Scholar
[7]	姚仲瑜, 孙丽, 潘孟美, 孙书娟, 刘汉军 2018 物理学报 67 217501 Google Scholar Yao Z Y, Sun L, Pan M M, Sun S J, Liu H J 2018 Acta Phys. Sin. 67 217501 Google Scholar
[8]	You J Y, Gu B, Maekawa S, Su Gang 2020 Phys. Rev. B 102 094432 Google Scholar
[9]	Takeda T, Suzuki M, Anh L D, Tu N, Schmitt T, Yoshida S, Sakano M, Ishizaka K, Takeda Y, Fijimori S 2020 Phys. Rev. B 101 155142 Google Scholar
[10]	Takeda T, Sakamoto S, Araki K, Fujisawa Y, Anh L, Tu N, Takeda Y, Fujimori S, Fujimori A, Tanaka M 2020 Phys. Rev. B 102 245203 Google Scholar
[11]	Sena N, Dussan A, Mesa F, Castao E, Gonzalez-Hernandez R 2016 J. Appl. Phys. 120 051704 Google Scholar
[12]	Kudrnovsky J, Turek I, Drchal V, Maca F, Weinberger P, Bruno P 2004 Phys. Rev. B 69 115208 Google Scholar
[13]	Da Pieve F, Di Matteo S, Rangel T, Giantomassi M, Lamoen D, Rignanese G M, Gonze X 2013 Phys. Rev. Lett. 110 136402 Google Scholar
[14]	Chou H, Lin C P, Huang J C A, Hsu H S 2008 Phys. Rev. B 77 245210 Google Scholar
[15]	Sato K, Dederichs P H, Katayama-Yoshida H, Kudrnovsky J 2004 J. Phys.: Condens. Matter 16 S5491 Google Scholar
[16]	Tu N T, Hai P N, Anh L D, Tanaka M 2015 Phys. Rev. B 92 144403 Google Scholar
[17]	Tu N T, Hai P N, Le D A, Tanaka M 2014 Appl. Phys. Lett. 105 132402 Google Scholar
[18]	Tu N T, Hai P N, Le D A, Tanaka M 2016 Appl. Phys. Lett. 108 192401 Google Scholar
[19]	Kondrin M V, Gizatullin V R, Popova S V, Lyapin A G, Brazhkin V V, Ivanov V Y, Pronin A A, Lebed Y B, Sadykov R A 2011 J. Phys. Condens. Matter 23 446001 Google Scholar
[20]	Ganesan K, Pendyala N B, Koteswara Rao K S R, Venkataraman V, Bhat H L 2010 Semicond. Sci. Technol. 25 105003 Google Scholar
[21]	Boishin G I, Sullivan J M, Whitman L J 2005 Phys. Rev. B 71 193307 Google Scholar
[22]	Abe E, Matsukura F, Yasuda H, Ohno Y, Ohno H 2000 Physica E 7 981 Google Scholar
[23]	Medvedeva J E 2006 Phys. Rev. Lett. 97 086401 Google Scholar
[24]	Park C Y, Yoon S G, Jo Y H, Shin S C 2009 Appl. Phys. Lett. 95 122502 Google Scholar
[25]	Park C Y, You C Y, Jeon K R, Shin S C 2012 Appl. Phys. Lett. 100 222409 Google Scholar
[26]	Egbo K O, Adesina A E, Ezeh C V, Liu C P, Yu K M 2021 Phys. Rev. Mater. 5 094603 Google Scholar
[27]	Lu W J, Sun Y P, Zhao B C, Zhu X B, Song W H 2006 Phys. Rev. B 73 174425 Google Scholar
[28]	Dwivedi G D, Tseng K F, Chan C L, Shahi P, Louremban J, Chatterjee B, Ghosh A K, Yang H D, Chatterjee S 2010 Phys. Rev. B 82 134428 Google Scholar
[29]	Linpeng X, Karin T, Durnev M V, Glazov M M, Schott R, Wieck A D, Ludwig A, Fu K M C 2021 Phys. Rev. B 103 115412 Google Scholar
[30]	Patel K, Prosandeev S, Xu B, Xu C S, Bellaiche L 2021 Phys. Rev. B 103 094103 Google Scholar
[31]	Zhong H X, Xiong W Q, Lv P F, Yu J, Yuan S J 2021 Phys. Rev. B 103 085124 Google Scholar
[32]	Goel S, Anh L D, Ohya S, Tanaka M 2019 Phys. Rev. B 99 014431 Google Scholar
[33]	Rawat K, Fong D D, Aidhy D S 2021 J. Appl. Phys. 129 095301 Google Scholar
[34]	Breev I D, Poshakinskiy A V, Yakovleva V V, et al. 2021 Appl. Phys. Lett. 118 084003 Google Scholar
[35]	Hohenberg P, Kohn W 1964 Phys. Rev. 136 B864 Google Scholar
[36]	Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244 Google Scholar
[37]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717 Google Scholar
[38]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[39]	Pack J D, Monkhorst H J 1977 Phys. Rev. B 16 1748 Google Scholar
[40]	Straumanis M E, Kim C D 1965 J. Electrochem. Soc. 112 112 Google Scholar
[41]	Straumanis M E, Kim C D 1965 J. Appl. Phys. 36 3822 Google Scholar
[42]	Jakowetz W, Ruhle W, Breuninger, Pilkuhn M 1972 Phys. Status Solidi (A) 12 169 Google Scholar
[43]	Van de Walle C G, Neugebauer J 2004 J. Appl. Phys. 95 3851 Google Scholar
[44]	Zota C B, Kim S H, Yokoyama M, Takenaka M, Takagi S 2012 Appl. Phys. Express 5 071201 Google Scholar
[45]	Yokoyama M, Nishi K, Kim S, Yokoyama H, Takenaka M, Takagi S 2014 Appl. Phys. Lett. 104 093509 Google Scholar
[46]	Watt J P 1980 J. Appl. Phys. 51 1520 Google Scholar
[47]	Reuss A 1929 Z. Ang. Math. Mech. 9 49 Google Scholar
[48]	Wu Z J, Zhao E J, Xiang H P, Hao X F, Liu X J, Meng J 2007 Phys. Rev. B 76 054115 Google Scholar
[49]	Hill B R 1952 Proc. Phys. Soc. A65 349
[50]	Li K Y, Ding Z S, Xue D F 2011 Phys. Status Solidi (B) 248 1227 Google Scholar
[51]	Hao Y L, Li S J, Sun S Y, Zheng C Y, Yang R 2007 Acta Biomater. 3 277 Google Scholar
[52]	Pugh S F 2009 Philos. Mag. 45 823 Google Scholar
[53]	Ling T, Yan D Y, Wang H, Jiao Y, Hu Z P, Zheng Y, Zheng L R, Mao J, Liu H, Du X W, Jaroniec M, Qiao S Z 2017 Nat. Commun. 8 1509 Google Scholar
[54]	Petrie J R, Jeen H, Barron S C, Meyer T L, Lee H N 2016 J. Am. Chem. Soc. 138 7252 Google Scholar
[55]	Wolfschmidt H, Bussar R, Stimming U 2008 J. Phys. Condens. Matter 20 374127 Google Scholar
[56]	Tan Y, Liu P, Chen L, Cong W, Ito Y, Han J, Guo X, Tang Z, Fujita T, Hirata A, Chen M 2014 Adv. Mater. 26 8023 Google Scholar
[57]	王志伟, 郝永芹, 李洋, 谢检来, 王霞, 晏长岭, 魏志鹏, 马晓辉 2018 发光学报 39 935 Google Scholar Wang Z W, Hao Y Q, Li Y, Xie J L, Wang X, Yan C L, Wei Z P, Ma X H 2018 Chin. J. Lumi. 39 935 Google Scholar
[58]	Zhang P, Kim Y H, Wei S H 2019 Phys. Rev. Appl. 11 054058 Google Scholar
[59]	Pan F C, Lin X L, Wang X M 2021 Chin. Phys. B 30 096105 Google Scholar
[60]	Dietl T, Ohno H 2001 Physica E Low Dimens. Syst. Nanostruct. 9 185 Google Scholar
[61]	Matsukura F, Ohno H, Dietl T 2002 Handbook of Magnetic Materials 14 1 Google Scholar
[62]	Yakunin A M, Silov A Y, Koenraad P M, Wolter J H, Roy W V, Boeck J D 2003 Superlattices Microst. 34 539 Google Scholar
[63]	Khvostikov V P, Khvostikova O A, Gazaryan P Y, et al. 2007 J. Sol. Energy Engineer. 129 291 Google Scholar
[64]	Kim J M, Dutta P S, Brown E, Borrego J M, Greiff P 2013 Semicond. Sci. Technol. 28 065002 Google Scholar
[65]	Liu Z, Qiu K 2017 Energy 141 892 Google Scholar
[66]	Lou Y Y, Zhang X L, Huang A B, Wang Y 2017 Sol. Energy Mater. Sol. Cells 172 124 Google Scholar
[67]	Li M Z, Chen X L, Li H L, et al. 2018 Chin. Phys. B 27 078101 Google Scholar
[68]	黄昆 1988 固体物理学 (北京: 高等教育出版社) 第437−452页 Huang K 1988 Solid State Physics (Beijing: Higher Education Press) pp437−452 (in Chinese)
[69]	潘凤春, 林雪玲, 曹志杰, 李小伏 2019 物理学报 68 184202 Google Scholar Pan F C, Lin X L, Cao Z J, Li X F 2019 Acta Phys. Sin. 68 184202 Google Scholar
[70]	Uspenskii Y A, Kulatov E T 2009 J. Magn. Magn. Mater. 321 931 Google Scholar
[71]	杨卫霞, 张贺翔, 潘凤春, 林雪玲 2021 人工晶体学报 50 2019 Google Scholar Yang W X, Zhang H X, Pan F C, Lin X L 2021 J. Synth. Cryst. 50 2019 Google Scholar

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Vol. 71, Issue 9 - 2022-05-05

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