First-Principles Prediction of Structure and Properties of the Cu2TeO6 Monolayer
Source abstract
Abstract
In this work, first-principles calculations have been utilized to predict the existence of a new Cu2TeO6 monolayer. It is shown that the predicted material is dynamically and thermally stable. The Cu2TeO6 monolayer is also found to be a narrow band gap semiconductor with a band gap size of 0.20 eV. Considering the obtained properties of the Cu2TeO6 monolayer, it is proposed for applications in various nanodevices in electronics and straintronics.
Source: crossref · Quality: baseline
Research context
OpenAlex topics: ZnO doping and properties · Copper-based nanomaterials and applications · Electronic and Structural Properties of Oxides
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
The Laboratory of Metals and Alloys under Extreme Impacts, Ufa University of Science and Technology, 450076 Ufa, Russia
Funding
Ministry of Science and Higher Education of the Russian Federation · President of the Russian Federation
References (52)
Show source-provided references
1. Self-assembly MXene-rGO/CoNi film with massive continuous heterointerfaces and enhanced magnetic coupling for superior microwave absorber10.1007/s40820-022-00811-x ↗
2. Synthesis, structure, and magnetic properties of the layered copper(II) oxide Na2Cu2TeO610.1021/ic0502832 ↗
3. Boron nitride nanotubes10.1002/adma.200700179 ↗
4. Direct growth of graphene/hexagonal boron nitride stacked layers10.1021/nl200464j ↗
5. Electronic structure investigation of MoS2 and MoSe2 using angle-resolved photoemission spectroscopy and ab initio band structure studies10.1088/0953-8984/24/47/475504 ↗
6. Layered transition-metal dichalcogenides (MoS2 and WS2) for sensing and biosensing10.1016/j.trac.2014.05.009 ↗
7. The Rise of MXenes10.1021/acsnano.9b06394 ↗
8. Chabi, S., and Kadel, K. (2020). Two-dimensional silicon carbide: Emerging direct band gap semiconductor. Nanomaterials, 10.10.3390/nano10112226 ↗
9. Synthesis and photoresponse of large GaSe atomic layers10.1021/nl4010089 ↗
10. Progress, challenges, and opportunities in two-dimensional materials beyond graphene
11. Bottom-up wet-chemical synthesis of a two-dimensional porous carbon material with high supercapacitance using a cascade coupling/cyclization route10.1039/D0TA11649A ↗
12. Hamzan, N.B., Goh, B.T., Yeoh, K.H., and Chew, K.H. (2022). Size-controllable synthesis of 2D Mn3O4 triangular-shaped nanosheets by thermal chemical vapor deposition. Phys. E Low-Dimens. Syst. Nanostruct., 142.10.1016/j.physe.2022.115273 ↗
13. Liquid exfoliation of layered materials
14. Ultrathin black phosphorus nanosheets for efficient singlet oxygen generation10.1021/jacs.5b06025 ↗
15. Two-dimensional oxide and hydroxide nanosheets: Controllable high-quality exfoliation, molecular assembly, and exploration of functionality10.1021/ar500311w ↗
16. Al-Ghiffari, A.D., Ludin, N.A., Davies, M.L., Yunus, R.M., and Suait, M.S. (2022). Systematic review of molybdenum disulfide for solar cell applications: Properties, mechanism and application. Mater. Today Commun., 32.10.1016/j.mtcomm.2022.104078 ↗
17. Ji, W., Zhao, G., Hu, G., Fan, L., Deng, H., and Fu, Q. (2021). The enhancement in dielectric properties for PVDF based composites due to the incorporation of 2D TiO2 nanobelt containing small amount of MWCNTs. Compos. Part A Appl. Sci., 149.10.1016/j.compositesa.2021.106493 ↗
18. Zhang, Y., Xu, W., Liu, G., Zhang, Z., Zhu, J., and Li, M. (2021). Bandgap prediction of two-dimensional materials using machine learning. PLoS ONE, 16.10.1371/journal.pone.0255637 ↗
19. Ab initio study of phase stability in doped TiO210.1007/s00466-012-0728-4 ↗
20. Massive Monte Carlo simulations-guided interpretable learning of two-dimensional Curie temperature10.1016/j.patter.2022.100625 ↗
21. Mapping the elastic properties of two-dimensional MoS2 via bimodal atomic force microscopy and finite element simulation10.1038/s41524-018-0105-8 ↗
22. Pramchu, S., Srisakonsub, P., Sucharitakul, S., Jaroenjittichai, A.P., and Laosiritaworn, Y. (2022). First-principles prediction of strain-induced Dirac semimetal state and negative Poisson’s ratio in TiZrB4 monolayer. Comput. Condens. Matter., 31.10.1016/j.cocom.2022.e00679 ↗
23. Two dimensional V2O3 and its experimental feasibility as robust room-temperature magnetic Chern insulator10.1038/s41699-021-00245-w ↗
24. Xiao, H., Liang, S., Xu, L., Wang, R., and Yang, C. (2022). 2D high temperature ferromagnetic Co2Ti2Sn2 monolayer with tunable magnetic anisotropy and superior mechanical flexibility: A first-principles and Monte Carlo study. Phys. E Low-Dimens. Syst. Nanostruct., 135.10.1016/j.physe.2021.114939 ↗
25. A new 2D monolayer BiXene, M2C (M = Mo, Tc, Os)10.1039/C6NR03602C ↗
26. Engineering magnetic phases in two-dimensional non-van der Waals transition-metal oxides10.1021/acs.nanolett.9b02801 ↗
27. Exfoliation of a non-van der Waals material from iron ore hematite10.1038/s41565-018-0134-y ↗
28. A Non-van der Waals two-dimensional material from natural titanium mineral ore ilmenite10.1021/acs.chemmater.8b01935 ↗
29. The Materials Project (2019). Materials Data on Cu2TeO6 by Materials Project, Lawrence Berkeley National Laboratory.
30. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation10.1063/1.4812323 ↗
31. First-principles phonon calculations in materials science10.1016/j.scriptamat.2015.07.021 ↗
32. A Climbing image nudged elastic band method for finding saddle points and minimum energy paths10.1063/1.1329672 ↗
33. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
34. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
35. Family of two-dimensional transition metal dichlorides: Fundamental properties, structural defects, and environmental stability10.1021/acs.jpclett.2c00367 ↗
36. Two-dimensional black phosphorus carbide: Rippling and formation of nanotubes10.1021/acs.jpcc.0c01890 ↗
37. A highly efficient electron transport layer for perovskite solar cells10.1021/acs.jpcc.0c11446 ↗
38. Exploring the charge localization and band gap opening of borophene: A first-principles study10.1039/C7NR06537J ↗
39. Frenking, G., and Shaik, S. (2014). The Chemical Bond: Fundamental Aspects of Chemical Bonding, Wiley-VCH.10.1002/9783527664696 ↗
40. Layer-dependent band alignment and work function of few-layer phosphorene10.1038/srep06677 ↗
41. Contact and edge effects in graphene devices10.1038/nnano.2008.172 ↗
42. High-work-function metal/carbon nanotube/low-work-function metal hybrid junction photovoltaic device10.1038/am.2015.112 ↗
43. Nb2SiTe4: A stable narrow-gap two-dimensional material with ambipolar transport and mid-infrared response10.1021/acsnano.9b05080 ↗
44. Comment on ‘The Computational 2D Materials Database: High-throughput modeling and discovery of atomically thin crystals’10.1088/2053-1583/ab2ef3 ↗
45. Singh, S., Langa, L., Dovale-Farelo, V., Herath, U., Tavadze, P., Coudert, F.-X., and Romero, A.H.A. (2021). MechElastic: Python library for analysis of mechanical and elastic properties of bulk and 2D materials. Comput. Phys. Commun., 267.10.1016/j.cpc.2021.108068 ↗
46. Mechanical properties of graphene and boronitrene10.1103/PhysRevB.85.125428 ↗
47. TiC2: A new two-dimensional sheet beyond MXenes10.1039/C5NR04472C ↗
48. Reliable high work-function molybdenum dioxide synthesis via template-effect-utilizing atomic layer deposition for next-generation electrode applications10.1039/D2TC02104H ↗
49. Application of high work function anode for organic light emitting diode10.1080/15421400903232149 ↗
50. Thermomechanical properties of graphene: Valence force field model approach10.1088/0953-8984/24/17/175303 ↗
51. Elastic properties of hydrogenated graphene10.1103/PhysRevB.82.235414 ↗
52. Straintronics with van der Waals materials10.1038/s41535-021-00360-3 ↗