Researching | Research progress on first-principles calculations of interfacial charge transfer characteristics in InAs-based van der Waals heterojunctions

Journals >Journal of Infrared and Millimeter Waves >Volume 42 >Issue 5 >Page 666 > Article

Journal of Infrared and Millimeter Waves
Vol. 42, Issue 5, 666 (2023)

Research progress on first-principles calculations of interfacial charge transfer characteristics in InAs-based van der Waals heterojunctions

Tian-Tian CHENG¹, Kun ZHANG², Man LUO^1,2,*, Yu-Xin MENG¹..., Yuan-Ze ZU¹, Yi-Jin WANG¹, Peng WANG^2,** and Chen-Hui YU^1,***|Show fewer author(s)

Author Affiliations

¹Jiangsu Key Laboratory of ASIC Design，School of Information Science and Technology，Nantong University，Nantong 226019，China

²State Key Laboratory of Infrared Physics，Shanghai Institute of Technical Physics，Chinese Academy of Sciences，Shanghai 200083，China

show less

DOI: 10.11972/j.issn.1001-9014.2023.05.012 Cite this Article

Tian-Tian CHENG, Kun ZHANG, Man LUO, Yu-Xin MENG, Yuan-Ze ZU, Yi-Jin WANG, Peng WANG, Chen-Hui YU. Research progress on first-principles calculations of interfacial charge transfer characteristics in InAs-based van der Waals heterojunctions[J]. Journal of Infrared and Millimeter Waves, 2023, 42(5): 666 Copy Citation Text

show less

References

[1] J X Dai, T Yang, Z T Jin et al. Controlled growth of two-dimensional InAs single crystals via van der Waals epitaxy. Nano Research, 15, 9954-9959(2022).

[2] T F Xu, H L Wang, X Y Chen et al. Recent progress on infrared photodetectors based on InAs and InAsSb nanowires. Nanotechnology, 31, 294004(2020).

[3] H L Wang, F Wang, T F XU et al. Slowing hot-electron relaxation in mix-phase nanowires for hot-carrier photovoltaics. Nano Letters, 21, 7761-7768(2021).

[4] H Kum, D Lee, W Kong et al. Epitaxial growth and layer-transfer techniques for heterogeneous integration of materials for electronic and photonic devices. Nature Electronics, 2, 439-450(2019).

[5] Y Liu, Y Huang, X Duan. Van der Waals integration before and beyond two-dimensional materials. Nature, 567, 323-333(2019).

[6] D Jariwala, T J Marks, M C Hersam. Mixed-dimensional van der Waals heterostructures. Nature Materials, 16, 170-181(2017).

[7] X Zhu, N R Monahan, Z Gong et al. Charge transfer excitons at van der Waals interfaces. Journal of the American Chemical Society, 137, 8313-8320(2015).

[8] H Wang, J Bang, Y Sun et al. The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures. Nature Communications, 7, 11504(2016).

[9] P Yao, D He, P Zereshki et al. Nonlinear optical effect of interlayer charge transfer in a van der Waals heterostructure. Applied Physics Letters, 115, 263103(2019).

[10] J Liu, Z Li, X Zhang et al. Unraveling energy and charge transfer in type-II van der Waals heterostructures. npj Computational Materials, 7, 191(2021).

[11] C Jin, E Y Ma, O Karni et al. Ultrafast dynamics in van der Waals heterostructures. Nature Nanotechnology, 13, 994-1003(2018).

[12] T F Xu, M Luo, N M Shen et al. Ternary 2D layered material FePSe3 and near-infrared photodetector. Advanced Electronic Materials, 7, 2100207(2021).

[13] X Zhou, X Hu, J Yu et al. 2D layered material-based van der Waals heterostructures for optoelectronics. Advanced Functional Materials, 28, 1706587(2018).

[14] H Wang, Z Li, D Li et al. Van der Waals integration based on two-dimensional materials for high-performance infrared photodetectors. Advanced Functional Materials, 31, 2103106(2021).

[15] X Yu, X Wang, F Zhou et al. 2D van der Waals heterojunction nanophotonic devices: from fabrication to performance. Advanced Functional Materials, 31, 2104260(2021).

[16] W D Hu, X S Chen, Z H Ye et al. A hybrid surface passivation on HgCdTe long wave infrared detector with in-situ CdTe deposition and high-density hydrogen plasma modification. Applied Physics Letters, 99, 091101(2011).

[17] WO Hu, ZH Ye, L Liao et al. 128 x 128 long-wavelength/mid-wavelength two-color HgCdTe infrared focal plane array detector with ultralow spectral cross talk. Optics Letters, 39, 5184-5187(2014).

[18] F Oba, Y Kumagai. Design and exploration of semiconductors from first principles: a review of recent advances. Applied Physics Express, 11, 060101(2018).

[19] C Freysoldt, B Grabowski, T Hickel et al. First-principles calculations for point defects in solids. Reviews of Modern Physics, 86, 253-305(2014).

[20] S Grimme. Accurate description of van der Waals complexes by density functional theory including empirical corrections. Journal of Computational Chemistry, 25, 1463-1473(2004).

[21] S Grimme. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. Journal of Computational Chemistry, 27, 1787-1799(2006).

[22] S Grimme, J Antony, S Ehrlich et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. Journal of Chemical Physics, 132, 154104(2010).

[23] S Grimme, S Ehrlich, L Goerigk. Effect of the damping function in dispersion corrected density functional theory. Journal of Computational Chemistry, 32, 1456-1465(2011).

[24] A Tkatchenko, M Scheffler. Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Physical Review Letters, 102, 073005(2009).

[25] S Ponce, W Li, S Reichardt et al. First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials. Reports on Progress in Physics, 83, 036501(2020).

[26] D P Andrade, R H Miwa, G P Srivastava. Graphene and graphene nanoribbons on InAs(110) and Au/InAs(110) surfaces: Anab initiostudy. Physical Review B, 84, 165322(2011).

[27] F Ning, D Wang, Y-X Feng et al. Strong interfacial interaction and enhanced optical absorption in graphene/InAs and MoS2/InAs heterostructures. Journal of Materials Chemistry C, 5, 9429-9438(2017).

[28] F Ning, S-Z Chen, Y Zhang et al. Interfacial charge transfers and interactions drive rectifying and negative differential resistance behaviors in InAs/graphene van der Waals heterostructure. Applied Surface Science, 496, 143629(2019).

[29] T Akiyama, T Kawamura, T Ito. Computational discovery of stable phases of graphene and h-BN van der Waals heterostructures composed of group III–V binary compounds. Applied Physics Letters, 118, 023101(2021).

[30] H Li, Y Liu, Z Bai et al. Ohmic contact in graphene and hexagonal III-V monolayer (GaP, GaAs, InP, and InAs) van der Waals heterostructures: role of electric field. Physics Letters A, 433, 128029(2022).

[31] Y Chen, B Jia, X Guan et al. Design and analysis of III-V two-dimensional van der Waals heterostructures for ultra-thin solar cells. Applied Surface Science, 586, 152799(2022).

[32] M Xie, Y Li, X Liu et al. Enhanced water splitting photocatalyst enabled by two-dimensional GaP/GaAs van der Waals heterostructure. Applied Surface Science, 591, 153198(2022).

[33] M Yu, S Moayedpour, S Yang et al. Dependence of the electronic structure of the EuS/InAs interface on the bonding configuration. Physical Review Materials, 5, 064606(2021).

[34] X Zhang, M Yang, L Chen et al. DFT study on the controllable electronic and optical properties of GaSb/InAs heterostructure. Journal of Materials Research, 37, 479-489(2021).

[35] Z Santos, P P Dholabhai. Thermodynamic stability of defects in hybrid MoS2/InAs heterostructures. Computational Materials Science, 194, 110426(2021).

[36] B Sa, Z Sun, B Wu. The development of two dimensional group IV chalcogenides, blocks for van der Waals heterostructures. Nanoscale, 8, 1169-1178(2016).

[37] W Yu, J Li, Y Wu et al. Systematic investigation of the mechanical, electronic, and interfacial properties of high mobility monolayer InAs from first-principles calculations. Physical Chemistry Chemical Physics, 25, 10769-10777(2023).

[38] W Hu, J Yang. First-principles study of two-dimensional van der Waals heterojunctions. Computational Materials Science, 112, 518-526(2016).

[39] K Berland, V R Cooper, K Lee et al. Van der Waals forces in density functional theory: a review of the vdW-DF method. Reports Progress Physics, 78, 066501(2015).

[40] S Lehtola, C Steigemann, M J T Oliveira et al. Recent developments in libxc — a comprehensive library of functionals for density functional theory. SoftwareX, 7, 1-5(2018).

[41] K Burke. Perspective on density functional theory. Journal of Chemical Physics, 136, 150901(2012).

[42] A D Becke. Perspective: fifty years of density-functional theory in chemical physics. Journal of Chemical Physics, 140, 18A301(2014).

[43] J M Del Campo, J L Gazquez, S B Trickey et al. Non-empirical improvement of PBE and its hybrid PBE0 for general description of molecular properties. Journal of Chemical Physics, 136, 104108(2012).

[44] M Shishkin, G Kresse. Implementation and performance of the frequency-dependent GW method within the PAW framework. Physical Review B, 74, 035101(2006).

[45] G Roman-Perez, J M Soler. Efficient implementation of a van der Waals density functional: application to double-wall carbon nanotubes. Physical Review Letters, 103, 096102(2009).

[46] K Lejaeghere, G Bihlmayer, T Bjoerkman et al. Reproducibility in density functional theory calculations of solids. Science, 351, aad3000(2016).

[47] H Şahin, S Cahangirov, M Topsakal et al. Monolayer honeycomb structures of group-IV elements and III-V binary compounds: first-principles calculations. Physical Review B, 80, 155453(2009).

[48] H L Zhuang, A K Singh, R G Hennig. Computational discovery of single-layer III-V materials. Physical Review B, 87, 165415(2013).

[49] Y-S Kim, K Hummer, G Kresse. Accurate band structures and effective masses for InP, InAs, and InSb using hybrid functionals. Physical Review B, 80, 035203(2009).

[50] S Ahmed, A Jalil, S Z Ilyas et al. The first-principles prediction of two-dimensional indium-arsenide bilayers. Materials Science in Semiconductor Processing, 134, 106041(2021).

[51] X-F Liu, Z-J Luo, X Zhou et al. Structural, mechanical, and electronic properties of 25 kinds of III-V binary monolayers: a computational study with first-principles calculation. Chinese Physics B, 28, 086105(2019).

[52] S Yang, D Dardzinski, A Hwang et al. First-principles feasibility assessment of a topological insulator at the InAs/GaSb interface. Physical Review Materials, 5, 084204(2021).

[53] M Y Amusia, A Z Msezane, V R Shaginyan. Density functional theory versus the Hartree–Fock method: comparative assessment. Physica Scripta, 68, C133-C40(2003).

[54] Y Hinuma, H Hayashi, Y Kumagai et al. Comparison of approximations in density functional theory calculations: energetics and structure of binary oxides. Physical Review B, 96, 094102(2017).

[55] A Tkatchenko, L Romaner, O T Hofmann et al. Van der Waals interactions between organic adsorbates and at organic/inorganic interfaces. MRS Bulletin, 35, 435-442(2011).

[56] J Klimes, A Michaelides. Perspective: advances and challenges in treating van der Waals dispersion forces in density functional theory. Journal of Chemical Physics, 137, 120901(2012).

[57] P A Khomyakov, G Giovannetti, P C Rusu et al. First-principles study of the interaction and charge transfer between graphene and metals. Physical Review B, 79, 195425(2009).

[58] M Topsakal, E Aktürk, S Ciraci. First-principles study of two- and one-dimensional honeycomb structures of boron nitride. Physical Review B, 79, 115442(2009).

[59] C O Girit, J C Meyer, R Erni et al. Graphene at the edge: stability and dynamics. Science, 323, 1705-1708(2009).

[60] K Nakada, A Ishii. Migration of adatom adsorption on graphene using DFT calculation. Solid State Communications, 151, 13-16(2011).

[61] C-J Tong, H Zhang, Y-N Zhang et al. New manifold two-dimensional single-layer structures of zinc-blende compounds. Journal of Materials Chemistry A, 2, 17971-17978(2014).

[62] T Suzuki. Theoretical discovery of stable structures of group III-V monolayers: the materials for semiconductor devices. Applied Physics Letters, 107, 213105(2015).

[63] M C Lucking, W Xie, D H Choe et al. Traditional semiconductors in the two-dimensional limit. Physical Review Letters, 120, 086101(2018).

[64] Y Li, X Ma, H Bao et al. Carrier-driven magnetic and topological phase transitions in two-dimensional III-V semiconductors. Nano Research, 16, 3443-3450(2023).

[65] T Akiyma, Y Hasegawa, K Nakamura et al. Realization of honeycomb structures in octet A N B8-N binary compounds under two-dimensional limit. Applied Physics Express, 12, 125501(2019).

[66] S S Lin. Light-emitting two-dimensional ultrathin silicon carbide. Journal of Physical Chemistry C, 116, 3951-3955(2012).

[67] L Qin, Z H Zhang, Z Jiang et al. Realization of AlSb in the double-layer honeycomb structure: a robust class of two-dimensional material. ACS Nano, 15, 8184-8191(2021).

[68] A M Munshi, D L Dheeraj, V T Fauske et al. Vertically aligned GaAs nanowires on graphite and few-layer graphene: generic model and epitaxial growth. Nano Letters, 12, 4570-4576(2012).

[69] Y J Hong, J W Yang, W H Lee et al. Van der Waals epitaxial double heterostructure: InAs/single-layer graphene/InAs. Advanced Materials, 25, 6847-6853(2013).

[70] X Liu, F Chen, W Guo. Ionic contribution to van der Waals interaction of polar compounds. Physical Review B, 105, 125411(2022).

[71] C Yelgel, G P Srivastava, R H Miwa. Ab initio investigation of the electronic properties of graphene on InAs(111)A. Journal of Physics-Condensed Matter, 24, 485004(2012).

[72] A K Lu, M Houssa, I P Radu et al. Toward an understanding of the electric field-induced electrostatic doping in van der Waals heterostructures: a first-principles study. ACS Applied Materials & Interfaces, 9, 7725-7734(2017).

[73] Y Liu, A Luchini, S Marti-Sanchez et al. Coherent epitaxial semiconductor-ferromagnetic insulator InAs/EuS interfaces: band alignment and magnetic structure. ACS Applied Materials & Interfaces, 12, 8780-8787(2020).

[74] M Dion, H Rydberg, E Schroder et al. Van der Waals density functional for general geometries. Physical Review Letters, 92, 246401(2004).

[75] K Lee, É D Murray, L Kong et al. Higher-accuracy van der Waals density functional. Physical Review B, 82, 081101(2010).

[76] R Hu, W Lei, H Yuan et al. High-throughput prediction of the band gaps of van der Waals heterostructures via machine learning. Nanomaterials, 12, 2301(2022).

Figures&Tables (9)

References (76)

Copy Citation Text

Tian-Tian CHENG, Kun ZHANG, Man LUO, Yu-Xin MENG, Yuan-Ze ZU, Yi-Jin WANG, Peng WANG, Chen-Hui YU. Research progress on first-principles calculations of interfacial charge transfer characteristics in InAs-based van der Waals heterojunctions[J]. Journal of Infrared and Millimeter Waves, 2023, 42(5): 666

Download Citation

Save the article for my favorites

Paper Information

Recommended Topics

laser devices and laser physics

Lasers and Laser Optics

laser manufacturing

Instrumentation, Measurement and Metrology

Set citation alerts for the article

Please enter your email address