First-Principles Study on Lattice Structure, Electronic Structure and Optical Properties of Group-Ⅳ SiGeSn Ternary Alloy

Abstract

Abstract: SiGeSn ternary alloys are hot materials for making silicon-based lasers currently due to their larger lattice and bandgap variation range compared with Group-Ⅳ binary alloys. In this paper, the first-principles methods based on density functional theory (DFT) were used to comprehensively and accurately study the lattice structure, electronic structure and optical properties of SiGeSn. Combined with quasi-random approximation and hybrid functional band gap correction, the lattice constants, band structure, density of states and optical properties of Si_1-x-yGe_xSn_y with different concentrations were calculated. Firstly, the variation law of lattice constant and bowing factor of SiGeSn were studied, and the solving schemes for the problems caused by mismatch and compressive strains for GeSn binary alloys were provided. Secondly, the band structures of SiGeSn and GeSn alloys were comparatively studied, and the microscopic mechanism of the effects on bandgap when alloying Si in GeSn was analyzed. Finally, the optical properties of SiGeSn and GeSn alloys such as dielectric function spectrum, absorption coefficient, extinction coefficient, reflectivity, refractive index and emissivity were comparatively studied. The results show the variation law of the lattice constant bowing factor is consistent with that of the electronegativity difference for SiGeSn, and Si-p electronic state is the most important contribution to the change of band gap. Compared to GeSn alloy with the same Sn concentration, SiGeSn can maintain the direct band gap characteristics and its band gap and light absorption wavelength have a wider variation range. Therefore, compared with GeSn alloy, SiGeSn has greater potential and advantages in the field of broadening the application wavelength of silicon-based high-efficiency light sources and photodetectors.

Key words: SiGeSn ternary alloy, lattice structure, band structure, optical property, first-principle calculation

CLC Number:

TG131
O469

SUN Shengliu, HUANG Wenqi, ZHANG Lixin, CHEN Zhenyu, WANG Hao. First-Principles Study on Lattice Structure, Electronic Structure and Optical Properties of Group-Ⅳ SiGeSn Ternary Alloy[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2021, 50(12): 2232-2239.

References

[1] 刘瀛旻,刘芬,尤瑞松,等.量子芯片的研究现状与应用[J].科技智囊,2020(12):55-60.
LIU Y M, LIU F, YOU R S, et al. Research status and application of quantum chip[J]. Think Tank of Science & Technology, 2020(12): 55-60(in Chinese).
[2] 梁梓豪,黄红斌,陈舜儿,等.硅基光互连网络的研究[J].光通信技术,2016,40(10):4-7.
LIANG Z H, HUANG H B, CHEN S E, et al. Study of silicon-based optical interconnection network[J]. Optical Communication Technology, 2016, 40(10): 4-7(in Chinese).
[3] 宋国峰,冯雪,黄北举,等.可集成的硅基光互连技术研究[J].科技创新导报,2016,13(8):173-174.
SONG G F, FENG X, HUANG B J, et al. 2013 annual report on investigation of integratable Si-based optical interconnect technology[J]. Science and Technology Innovation Herald, 2016, 13(8): 173-174(in Chinese).
[4] 沈浩,李东升,杨德仁.硅基光源的研究进展[J].物理学报,2015,64(20):204208.
SHEN H, LI D S, YANG D R. Research progress of silicon light source[J]. Acta Physica Sinica, 2015, 64(20): 204208(in Chinese).
[5] 黄北举,张赞,张赞允,等.硅基光电子与微电子单片集成研究进展[J].微纳电子与智能制造,2019,1(3):55-67.
HUANG B J, ZHANG Z, ZHANG Z Y, et al. Research progress on monolithic integration of silicon based optoelectronics with microelectronics[J]. Micro/Nano Electronics and Intelligent Manufacturing, 2019, 1(3): 55-67(in Chinese).
[6] WIRTHS S, GEIGER R, VON DEN DRIESCH N, et al. Lasing in direct-bandgap GeSn alloy grown on Si[J]. Nature Photonics, 2015, 9(2): 88-92.
[7] 曹佳浩,李东升,皮孝东,等.硅基光电子发光材料与器件[J].中国科学:技术科学,2017,47(10):1001-1016.
CAO J H, LI D S, PI X D, et al. Silicon-based optoelectronic luminescent materials and devices[J]. Scientia Sinica (Technologica), 2017, 47(10): 1001-1016(in Chinese).
[8] HUSSAIN A M, WEHBE N, HUSSAIN M M. SiSn diodes: theoretical analysis and experimental verification[J]. Applied Physics Letters, 2015, 107(8): 082111.
[9] THAI Q M, CHRETIEN J, BERTRAND M, et al. GeSn optical gain and lasing characteristics modelling[J]. Physical Review B, 2020, 102(15): 155203.
[10] TRAN T T, HUDSPETH Q, LIU Y N, et al. Ion beam synthesis and photoluminescence study of supersaturated fully-relaxed Ge-Sn alloys[J]. Materials Science and Engineering: B, 2020, 262: 114702.
[11] KONDRATENKO S V, DERENKO S S, MAZUR Y I, et al. Impact of defects on photoexcited carrier relaxation dynamics in GeSn thin films[J]. Journal of Physics Condensed Matter, 2020, 33(6): 065702.
[12] LIN C Y, HUANG C H, HUANG S H, et al. Photoluminescence and electroluminescence from Ge/strained GeSn/Ge quantum wells[J]. Applied Physics Letters, 2016, 109(9): 091103.
[13] TONKIKH A A, EISENSCHMIDT C, TALALAEV V G, et al. Pseudomorphic GeSn/Ge(001) quantum wells: examining indirect band gap bowing[J]. Applied Physics Letters, 2013, 103(3): 032106.
[14] LAN H S, LIU C W. Band alignments at strained Ge_1-x Sn_x/relaxed Ge_1-y Sn_y heterointerfaces[J]. Journal of Physics D: Applied Physics, 2017, 50(13): 13LT02.
[15] HUANG W Q, CHENG B W, XUE C L, et al. Comparative studies of band structures for biaxial (100)-, (110)-, and (111)-strained GeSn: a first-principles calculation with GGA+U approach[J]. Journal of Applied Physics, 2015, 118(16): 165704.
[16] 刘智,张旭,何超,等.Si基Ⅳ族光电器件的研究进展(一):激光器[J].激光与光电子学进展,2014,51(11):7-15.
LIU Z, ZHANG X, HE C, et al. Progress in study of Si-based group Ⅳ optoelectronic devices(Ⅰ): lasers[J]. Laser & Optoelectronics Progress, 2014, 51(11): 7-15(in Chinese).
[17] HUANG W Q, CHENG B W, XUE C L, et al. The band structure and optical gain of a new Ⅳ-group alloy GePb: a first-principles calculation[J]. Journal of Alloys and Compounds, 2017, 701: 816-821.
[18] HUANG W Q, YANG H, CHENG B W, et al. Theoretical study of the bandgap regulation of a two-dimensional GeSn alloy under biaxial strain and uniaxial strain along the armchair direction[J]. Physical Chemistry Chemical Physics, 2018, 20(36): 23344-23351.
[19] PENG L Z, LI X L, ZHENG J, et al. Room-temperature direct-bandgap electroluminescence from type-I GeSn/SiGeSn multiple quantum wells for 2 μm LEDs[J]. Journal of Luminescence, 2020, 228: 117539.
[20] PENG L Z, LI X L, LIU Z, et al. Horizontal GeSn/Ge multi-quantum-well ridge waveguide LEDs on silicon substrates[J]. Photonics Research, 2020, 8(6): 899-903.
[21] VON DEN DRIESCH N, STANGE D, RAINKO D, et al. Epitaxy of Si-Ge-Sn-based heterostructures for CMOS-integratable light emitters[J]. Solid-State Electronics, 2019, 155: 139-143.
[22] MOONTRAGOON P, SOREF R A, IKONIC Z. The direct and indirect bandgaps of unstrained Si_xGe_1-x-ySn_y and their photonic device applications[J]. Journal of Applied Physics, 2012, 112(7): 073106.
[23] MOONTRAGOON P, PENGPIT P, BURINPRAKHON T, et al. Electronic properties calculation of Ge_1-x-ySi_xSn_y ternary alloy and nanostructure[J]. Journal of Non-Crystalline Solids, 2012, 358(17): 2096-2098.
[24] ZHAO C Z, SUN S Y, ZHU M M, et al. First-principle calculation of the band structure of Ge_1-xSn_x alloy by screened-exchange local-density approximation theory[J]. Applied Physics A, 2020, 126(2): 1-6.
[25] GHOSH G, VAN DE WALLE A, ASTA M. First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al-TM (TM=Ti, Zr and Hf) systems: a comparison of cluster expansion and supercell methods[J]. Acta Materialia, 2008, 56(13): 3202-3221.
[26] BEZI JAVAN M. First principles study of the electronic and optical properties of GaAs nanoparticles under the influence of external uniform electric field[J]. Physics Letters A, 2012, 376(45): 3241-3247.
[27] CHOI J H, NA K D, LEE S C, et al. First-principles study on the formation of a vacancy in Ge under biaxial compressive strain[J]. Thin Solid Films, 2010, 518(22): 6373-6377.
[28] HOSHINA Y, IWASAKI K, YAMADA A, et al. First-principles analysis of indirect-to-direct band gap transition of Ge under tensile strain[J]. Japanese Journal of Applied Physics, 2009, 48(4): 04C125.
[29] LU X Q, CHINA 中 C O S C U O P Q S P P R, ZHAO Z G, et al. First-principles investigation of the structural and photoelectronic properties of CH₃NH₃Pb_xSn_1-xI₃ mixed perovskites[J]. Acta Physico-Chimica Sinica, 2016, 32(6): 1439-1445.
[30] XU K, LIAO N B. The structural characteristics and electrical of MoS₂ and MoS₂/graphene: a first-principles study[J]. IOP Conference Series: Earth and Environmental Science, 2021, 675(1): 012198.
[31] YAAKOB M K, ZULKAFLI N M A, KASIM M F, et al. Structural phase instability, mixed-phase, and energy band gap change in BiFeO₃ under lattice strain effect from first-principles investigation[J]. Ceramics International, 2021, 47(9): 12592-12599.
[32] RANJAN R, PAREEK P, PANDEY S K, et al. Investigation of GeSn/SiGeSn nanostructured layer for sensors in mid-infrared application[C]//SPIE Photonics Europe. Proc SPIE 11345, Nanophotonics Ⅷ, Online Only. 2020, 1134: 247-252.
[33] DU W, THAI Q M, CHRÉTIEN J, et al. Study of Si-based GeSn optically pumped lasers with micro-disk and ridge waveguide structures[J]. Frontiers in Physics, 2019, 7: 147. DOI:10.3389/fphy.2019.00147.
[34] Van De WALLE A, TIWARY P, JONG M D, et al. Efficient stochastic generation of special quasirandom structures[J]. Calphad, 2013, 42: 13-18.
[35] SANG P P, WANG Q W, WEI W, et al. Semiconducting silicene: a two-dimensional silicon allotrope with hybrid honeycomb-kagome lattice[J]. ACS Materials Letters, 2021, 3(8): 1181-1188.
[36] HUANG W Q, CHENG B W, XUE C L, et al. Comparative studies of clustering effect, electronic and optical properties for GePb and GeSn alloys with low Pb and Sn concentration[J]. Physica B: Condensed Matter, 2014, 443: 43-48.
[37] MADELUNG O. Semiconductors: data handbook[M]. Berlin, Heidelberg: Springer Berlin Heidelberg, 2004.
[38] ADACHI S. Properties of group-Ⅳ, Ⅲ-V and Ⅱ-Ⅵ semiconductors[M]. Chichester, UK: John Wiley & Sons, Ltd, 2005.
[39] 苏少坚,成步文,薛春来,等.GeSn合金的晶格常数对Vegard定律的偏离[J].物理学报,2012,61(17):176104.
SU S J, CHENG B W, XUE C L, et al. Lattice constant deviation from Vegard's law in GeSn alloys[J]. Acta Physica Sinica, 2012, 61(17): 176104(in Chinese).
[40] 苏少坚.Ge_1-xSn_x合金的外延生长与器件应用[D].北京:中国科学院,2012.
SU S J. Epitaxial Growth and Device Applications of Ge_1-xSn_x Alloys[D]. Beijing: Chinese Academy of Sciences, 2012(in Chinese).