First-Principles Study on the Electronic Structure and Optical Properties of GeS/MoS2 Heterojunction

Abstract

Abstract: Two-dimensional layered materials represented by MoS₂ and GeS exhibit excellent physical properties in optical and electrical aspects. How to combine the excellent properties of the two materials and obtain composite materials with new synergistic functions are of great significance to the development and application of electronic devices. This work uses the first-principles calculation method of density functional theory to systematically study the electronic structures and optical properties of GeS/MoS₂ heterojunctions, at the same time, the influence of interface distance, strain and electric field on the electronic structures and the optical properties of the heterojunctions was also explored. The research results show that the GeS/MoS₂ heterojunctions is a type Ⅱ band arrangement, which is conducive to the separation of photogenerated electron-hole pairs. Further research found that the band arrangement and light absorption coefficient of GeS/MoS₂ heterojunctions can be effectively controlled by means of strain and electric field. The research results show that GeS/MoS₂ heterojunctions has potential applications in photocatalysis, optoelectronic devices and other fields, and the research in this paper provides theoretical guidance for the design and preparation of GeS/MoS₂ related optoelectronic devices.

Key words: GeS/MoS₂ heterojunction, two-dimensional layered material, electronic structure, optical property, interlayer distance, strain, electric field, first-principle

CLC Number:

O472

LIANG Zhihua, TAN Qiuhong, WANG Qianjin, LIU Yingkai. First-Principles Study on the Electronic Structure and Optical Properties of GeS/MoS₂ Heterojunction[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(3): 459-470.

References

[1] NOVOSELOV K S, GEIM A K, MOROZOV S V, et al. Electric field effect in atomically thin carbon films[J]. Science, 2004, 306(5696): 666-669.
[2] JIN M S, KIM N O. Photoluminescence of hexagonal boron nitride (h-BN) film[J]. Journal of Electrical Engineering and Technology, 2010, 5(4): 637-639.
[3] YOUNES G, FERRO G, SOUEIDAN M, et al. Deposition of nanocrystalline translucent h-BN films by chemical vapor deposition at high temperature[J]. Thin Solid Films, 2012, 520(7): 2424-2428.
[4] MIAO H, ZHANG G W, HU X Y, et al. A novel strategy to prepare 2D g-C₃N₄ nanosheets and their photoelectrochemical properties[J]. Journal of Alloys and Compounds, 2017, 690: 669-676.
[5] MAK K F, LEE C G, HONE J, et al. Atomically thin MoS₂: a new direct-gap semiconductor[J]. Physical Review Letters, 2010, 105(13): 136805.
[6] AMIN B, KALONI T P, SCHWINGENSCHLGL U. Strain engineering of WS₂, WSe₂, and WTe₂[J]. RSC Advances, 2014, 4(65): 34561.
[7] SMITH J B, HAGAMAN D, JI H F. Growth of 2D black phosphorus film from chemical vapor deposition[J]. Nanotechnology, 2016, 27(21): 215602.
[8] YE Y T, GUO Q B, LIU X F, et al. Two-dimensional GeSe as an isostructural and isoelectronic analogue of phosphorene: sonication-assisted synthesis, chemical stability, and optical properties[J]. Chemistry of Materials, 2017, 29(19): 8361-8368.
[9] GOMES L C, CARVALHO A. Phosphorene analogues: isoelectronic two-dimensional group-Ⅳ monochalcogenides with orthorhombic structure[J]. Physical Review B, 2015, 92(8): 085406.
[10] CHEN Z S, BISCARAS J, SHUKLA A. A high performance graphene/few-layer InSe photo-detector[J]. Nanoscale, 2015, 7(14): 5981-5986.
[11] KANG Z, MA Y N, TAN X Y, et al. MXene-silicon van der waals heterostructures for high-speed self-driven photodetectors[J]. Advanced Electronic Materials, 2017, 3(9): 1700165.
[12] BAI F, QI J J, LI F, et al. A high-performance self-powered photodetector based on monolayer MoS₂/perovskite heterostructures[J]. Advanced Materials Interfaces, 2018, 5(6): 1701275.
[13] FEI X G, TAN H Y, CHENG B, et al. 2D/2D black phosphorus/g-C₃N₄ S-scheme heterojunction photocatalysts for CO₂ reduction investigated using DFT calculations[J]. Acta Physico-Chimica Sinica, 2021, 37(6): 156-164(in Chinese).
[14] JU L, DAI Y, WEI W, et al. DFT investigation on two-dimensional GeS/WS₂ van der Waals heterostructure for direct Z-scheme photocatalytic overall water splitting[J]. Applied Surface Science, 2018, 434: 365-374.
[15] AIERKEN Y, SEVIK C, GLSEREN O, et al. MXenes/graphene heterostructures for Li battery applications: a first principles study[J]. Journal of Materials Chemistry A, 2018, 6(5): 2337-2345.
[16] WANG Q J, TAN Q H, LIU Y K, et al. Tunable electronic properties and giant spontaneous polarization in graphene/monolayer GeS van der waals heterostructure[J]. Physica Status Solidi (b), 2019, 256(11): 1900194.
[17] ZHAO X, WANG M M, NIU W C, et al. Tunable band alignments and optical properties in vertical heterojunctions of SnS₂ and MoSe₂[J]. Solid State Communications, 2021, 323: 114103.
[18] WANG G Z, ZHANG L, LI Y M, et al. Biaxial strain tunable photocatalytic properties of 2D ZnO/GeC heterostructure[J]. Journal of Physics D: Applied Physics, 2020, 53(1): 015104.
[19] ZHANG Q, LI X P, WANG T X, et al. Band structure engineering of SnS₂/polyphenylene van der Waals heterostructure via interlayer distance and electric field[J]. Physical Chemistry Chemical Physics: PCCP, 2019, 21(3): 1521-1527.
[20] DIAO M J, LI H, HOU R P, et al. Vertical heterostructure of SnS-MoS₂ synthesized by sulfur-preloaded chemical vapor deposition[J]. ACS Applied Materials & Interfaces, 2020, 12(6): 7423-7431.
[21] TAN D Z, WANG X F, ZHANG W J, et al. Carrier transport and photoresponse in GeSe/MoS₂ heterojunction p-n diodes[J]. Small (Weinheim an Der Bergstrasse, Germany), 2018, 14(22): 1704559.
[22] YANG S X, WU M H, WANG B, et al. Enhanced electrical and optoelectronic characteristics of few-layer type-Ⅱ SnSe/MoS₂ van der Waals heterojunctions[J]. ACS Applied Materials & Interfaces, 2017, 9(48): 42149-42155.
[23] XIN Y, WANG X X, CHEN Z, et al. Polarization-sensitive self-powered type-Ⅱ GeSe/MoS₂ van der waals heterojunction photodetector[J]. ACS Applied Materials & Interfaces, 2020, 12(13): 15406-15413.
[24] HU Z Y, DING Y C, HU X M, et al. Recent progress in 2D group Ⅳ-Ⅳ monochalcogenides: synthesis, properties and applications[J]. Nanotechnology, 2019, 30(25): 252001.
[25] LI F, LIU X H, WANG Y, et al. Germanium monosulfide monolayer: a novel two-dimensional semiconductor with a high carrier mobility[J]. Journal of Materials Chemistry C, 2016, 4(11): 2155-2159.
[26] RAMASAMY P, KWAK D, LIM D H, et al. Solution synthesis of GeS and GeSe nanosheets for high-sensitivity photodetectors[J]. Journal of Materials Chemistry C, 2016, 4(3): 479-485.
[27] ULAGANATHAN R K, LU Y Y, KUO C J, et al. High photosensitivity and broad spectral response of multi-layered germanium sulfide transistors[J]. Nanoscale, 2016, 8(4): 2284-2292.
[28] FEI R X, LI W B, LI J, et al. Giant piezoelectricity of monolayer group Ⅳ monochalcogenides: SnSe, SnS, GeSe, and GeS[J]. Applied Physics Letters, 2015, 107(17): 173104.
[29] KIM H, SON Y, LEE J, et al. Nanocomb architecture design using germanium selenide as high-performance lithium storage material[J]. Chemistry of Materials, 2016, 28(17): 6146-6151.
[30] HEYD J, SCUSERIA G E, ERNZERHOF M. Hybrid functionals based on a screened Coulomb potential[J]. The Journal of Chemical Physics, 2003, 118(18): 8207-8215.
[31] LI X H, WANG B J, LI H, et al. Two-dimensional layered Janus-In₂SeTe/C₂N van der Waals heterostructures for photocatalysis and photovoltaics: first-principles calculations[J]. New Journal of Chemistry, 2020, 44(37): 16092-16100.
[32] VAUGHN D D, PATEL R J, HICKNER M A, et al. Single-crystal colloidal nanosheets of GeS and GeSe[J]. Journal of the American Chemical Society, 2010, 132(43): 15170-15172.
[33] ZHANG Z Y, SI M S, PENG S L, et al. Bandgap engineering in van der Waals heterostructures of blue phosphorene and MoS₂: a first principles calculation[J]. Journal of Solid State Chemistry, 2015, 231: 64-69.
[34] WILSON J A, YOFFE A D. The transition metal dichalcogenides discussion and interpretation of the observed optical, electrical and structural properties[J]. Advances in Physics, 1969, 18(73): 193-335.
[35] MA S H, YUAN D Y, WANG Y R, et al. Monolayer GeS as a potential candidate for NO₂ gas sensors and capturers[J]. Journal of Materials Chemistry C, 2018, 6(30): 8082-8091.
[36] FANG L Z, LI X P, GENG Z D, et al. Band alignment tuning in GeS/arsenene staggered heterostructures[J]. Journal of Alloys and Compounds, 2019, 793: 283-288.
[37] WANG S K, REN C D, TIAN H Y, et al. MoS₂/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study[J]. Physical Chemistry Chemical Physics: PCCP, 2018, 20(19): 13394-13399.
[38] PEARSON R G. Absolute electronegativity and hardness: application to inorganic chemistry[J]. Inorganic Chemistry, 1988, 27(4): 734-740.
[39] ZHU D Y, ZHANG Q Y, LI X W, et al. Structural and electronic properties of MO₂/MS₂ heterojunctions and potential application in lithium-ion batteries[J]. The Journal of Physical Chemistry C, 2021, 125(8): 4391-4396.
[40] XU Y, SCHOONEN M A A. The absolute energy positions of conduction and valence bands of selected semiconducting minerals[J]. American Mineralogist, 2000, 85(3/4): 543-556.
[41] KANER N T, WEI Y D, JIANG Y J, et al. Enhanced shift currents in monolayer 2D GeS and SnS by strain-induced band gap engineering[J]. ACS Omega, 2020, 5(28): 17207-17214.
[42] YUN W S, HAN S W, HONG S C, et al. Thickness and strain effects on electronic structures of transition metal dichalcogenides: 2H-MX₂ semiconductors (M=Mo, W;X=S, Se, Te)[J]. Physical Review B, 2012, 85(3): 033305.
[43] PHUC H V, HIEU N N, HOI B D, et al. Tuning the electronic properties, effective mass and carrier mobility of MoS₂ monolayer by strain engineering: first-principle calculations[J]. Journal of Electronic Materials, 2018, 47(1): 730-736.
[44] MA Y Q, ZHAO X, WANG T X, et al. Band structure engineering in a MoS₂/PbI₂ van der Waals heterostructure via an external electric field[J]. Physical Chemistry Chemical Physics: PCCP, 2016, 18(41): 28466-28473.

First-Principles Study on the Electronic Structure and Optical Properties of GeS/MoS₂ Heterojunction

PDF (PC)

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	LIU Chenxi, PAN Duoqiao, PANG Guowang, SHI Leiqian, ZHANG Lili, LEI Bocheng, ZHAO Xucai, HUANG Yineng. Theoretical Study on Photocatalytic Activity of X/g-C₃N₄ (X=g-C₃N₄, AlN and GaN) Heterojunction [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(3): 450-458.
[2]	XIONG Mingyao, ZHANG Rui, WEN Dulin, SU Xin. Frist-Principles Study on Electric Structure of Ag-O Co-Doped p-Type AlN Nanotubes [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(3): 471-476.
[3]	DENG Feiran, XU Min, MIAO Feng, HUANG Yi, FENG Shiquan, SONG Mingze, XIAO Chenda, LIN Yuanyuan, LI Huimin. Theoretical Studies of the Thermal, Electronic and Mechanical Properties of Ti₃(Zn_xAl_1-x)C₂ Solid Solutions [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(3): 477-484.
[4]	ZHAO Xin, XIE Hua, FANG Shenghao, ZHUANG Wei, YE Ning. Simulation of Lattice Vibration in ZnGeP₂ Crystal and Its Spectral Analysis [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(2): 185-192.
[5]	NING Turong, ZHOU Jiaxin, LING Shiwu, SU Kunren, CHEN Xingyuan, XU Xiangfu, WANG Guo, LIN Erqing, HAN Taikun, QI Lingmin, LAI Guoxia. First-Principles Calculations of Photoelectric Properties of the Theoretically Designed ZnTiS₃ Compound [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(2): 282-288.
[6]	XU Zhenghao, WANG Fazhan, HE Haoping. First-Principles Study on Electronic Structure and Elastic Properties of Na-Ti Co-Doped LiFePO₄ [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(2): 289-296.
[7]	YAN Minyan, GONG Changwei, ZHANG He, ZHANG Mingang. First-Principles Study on the Effect of Ti Doping on Hydrogen Storage Performance of Li-Mg-N-H Materials [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(2): 297-303.
[8]	HUANG Sili, XIE Quan, ZHANG Qin. First-Principles Study of P-Doped 6H-SiC [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 49-55.
[9]	REN Shanshan, FU Xiaoqian, ZHAO He, WANG Honggang. First-Principle Study on Photoelectric Properties of Mg, N Doped β-Ga₂O₃ [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 56-64.
[10]	ZHANG Feipeng, LU Qingmei, LI Hongfei, FANG Hui, LIU Weiqiang, ZHANG Dongtao, YUE Ming. Electronic Structure and Magnetic Properties of MnGa Alloy [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 65-71.
[11]	LIU Jibo, PANG Guowang, MA Lei, LIU Lizhi, WANG Xiaodong, SHI Leiqian, PAN Duoqiao, LIU Chenxi, ZHANG Lili, LEI Bocheng, ZHAO Xucai, HUANG Yineng. Electronic Structure and Optical Properties of C and Ti Doped GaN by GGA+U Method [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 77-84.
[12]	DENG Pengxing, WEN Zhiqin, MA Bo, WANG Mingze, LIU Junxiao, ZOU Zhengguang. Effect of Volume Strain on Electronic Structure and Optical Properties of Cubic Lead Titanate [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 85-91.
[13]	ZHOU Tingyan, ZHAO Min, YANG Kun, JIA Weihai, HUANG Haishen, WU Bo. Transition Metal (Sc, V, Zr) Doping Effects on the Electromagnetic Properties of Ti₂N Monolayer MXene Nanosheet [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 92-97.
[14]	WENG Zhulin. Thermal Spin Transport Properties of the Li Atom Doped C₂₈ Monomolecular Device [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 98-103.
[15]	YUE Wenfeng, YU Liang, GUO Quansheng, JIA Tingting, YU Shuhui. Strain Tuning of Multiferroic Materials [J]. JOURNAL OF SYNTHETIC CRYSTALS, 2022, 51(1): 154-169.