Two-dimensional TMDs/MN (M = Al, Ga) van der Waals heterojunction photocatalyst: a first-principles study
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Advanced Photocatalysis Techniques
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (66)
Show source-provided references
1. Zhu Q, Xu Z, Qiu B, Xing M, Zhang J (2021) Emerging cocatalysts on g-C3N4 for photocatalytic hydrogen evolution. Small 17:210107010.1002/smll.202101070 ↗
2. Kosco J, Bidwell M, Cha H, Martin T, Howells CT, Sachs M, Anjum DH, Gonzalez Lopez S, Zou L, Wadsworth A (2020) Enhanced photocatalytic hydrogen evolution from organic semiconductor heterojunction nanoparticles. Nat Mater 19:559–56510.1038/s41563-019-0591-1 ↗
3. Sheng JL, Dong H, Meng XB, Tang HL, Yao YH, Liu DQ, Bai LL, Zhang FM, Wei JZ, Sun XJ (2019) Effect of different functional groups on photocatalytic hydrogen evolution in covalent-organic frameworks. ChemCatChem 11:2313–231910.1002/cctc.201900058 ↗
4. Novoselov KS, Geim AK, Morozov SV, Jiang DE, Zhang Y, Dubonos SV, Grigorieva IV, Firsov AA (2004) Electric field effect in atomically thin carbon films. Science 306:666–66910.1126/science.1102896 ↗
5. Mahmood J, Jung S-M, Kim S-J, Park J, Yoo J-W, Baek J-B (2015) Cobalt oxide encapsulated in C2N–h2D network polymer as a catalyst for hydrogen evolution. Chem Mater 27:4860–486410.1021/acs.chemmater.5b01734 ↗
6. Mahmood J, Lee EK, Jung M, Shin D, Choi H-J, Seo J-M, Jung S-M, Kim D, Li F, Lah MS (2016) Two-dimensional polyaniline (C3N) from carbonized organic single crystals in solid state. Proc Natl Acad Sci 113:7414–741910.1073/pnas.1605318113 ↗
7. Ong W-J, Tan L-L, Ng YH, Yong S-T, Chai S-P (2016) Graphitic carbon nitride (g-C3N4)-based photocatalysts for artificial photosynthesis and environmental remediation: are we a step closer to achieving sustainability? Chem Rev 116:7159–732910.1021/acs.chemrev.6b00075 ↗
8. Fujishima A, Honda K (1972) Electrochemical photolysis of water at a semiconductor electrode. Nature 238:37–3810.1038/238037a0 ↗
9. Wang L, Yue Q, Pei C, Fan H, Dai J, Huang X, Li H, Huang W (2020) Scrolling bilayer WS2/MoS2 heterostructures for high-performance photo-detection. Nano Res 13:959–96610.1007/s12274-020-2725-9 ↗
10. Li X, Jia G, Du J, Song X, Xia C, Wei Z, Li J (2018) Type-II InSe/MoSe2 (WSe2) van der Waals heterostructures: vertical strain and electric field effects. J Mater Chem C 6:10010–1001910.1039/C8TC03047B ↗
11. Ferdous N, Islam MS, Biney J, Stampfl C, Park J (2022) Two-dimensional SiC/AlN based type-II van der Waals heterobilayer as a promising photocatalyst for overall water disassociation. Sci Rep 12:2010610.1038/s41598-022-24663-y ↗
12. Tien T-M, Chung Y-J, Huang C-T, Chen EL (2022) Fabrication of WS2/WSe2 Z-scheme nano-heterostructure for efficient photocatalytic hydrogen production and removal of congo red under visible light. Catalysts 12:85210.3390/catal12080852 ↗
13. Ma Z, Xu L, Dong K, Chen T, Xiong S, Peng B, Zeng J, Tang S, Li H, Huang X (2022) GaN/Surface-modified graphitic carbon nitride heterojunction: promising photocatalytic hydrogen evolution materials. Int J Hydrogen Energy 47:7202–721310.1016/j.ijhydene.2021.12.077 ↗
14. Zhang K, Feng Y, Wang F, Yang Z, Wang J (2017) Two dimensional hexagonal boron nitride (2D-hBN): synthesis, properties and applications. J Mater Chem C 5:11992–1202210.1039/C7TC04300G ↗
15. Beshkova M, Yakimova R (2020) Properties and potential applications of two-dimensional AlN. Vacuum 176:10923110.1016/j.vacuum.2020.109231 ↗
16. Chen Y, Liu K, Liu J, Lv T, Wei B, Zhang T, Zeng M, Wang Z, Fu L (2018) Growth of 2D GaN single crystals on liquid metals. J Am Chem Soc 140:16392–1639510.1021/jacs.8b08351 ↗
17. Huang X, Xu L, Li H, Tang S, Ma Z, Zeng J, Xiong F, Li Z, Wang L-L (2021) Two-dimensional PtSe2/hBN vdW heterojunction as photoelectrocatalyst for the solar-driven oxygen evolution reaction: a first principles study. Appl Surf Sci 570:15120710.1016/j.apsusc.2021.151207 ↗
18. Tsipas P, Kassavetis S, Tsoutsou D, Xenogiannopoulou E, Golias E, Giamini S, Grazianetti C, Chiappe D, Molle A, Fanciulli M (2013) Evidence for graphite-like hexagonal AlN nanosheets epitaxially grown on single crystal Ag (111). Appl Phys Lett 103:25160510.1063/1.4851239 ↗
19. De Almeida E, de Brito Mota F, De Castilho C, Kakanakova-Georgieva A, Gueorguiev GK (2012) Defects in hexagonal-AlN sheets by first-principles calculations. Eur Phys J B 85:1–910.1140/epjb/e2011-20538-6 ↗
20. Wang H, Yu L, Xu J, Wei D, Qin G, Yao Y, Hu M (2021) Intrinsically low lattice thermal conductivity of monolayer hexagonal aluminum nitride (h-AlN) from first-principles: a comparative study with graphene. Int J Therm Sci 162:10677210.1016/j.ijthermalsci.2020.106772 ↗
21. Rounaghi SA, Vanpoucke DE, Eshghi H, Scudino S, Esmaeili E, Oswald S, Eckert J (2017) A combined experimental and theoretical investigation of the Al-Melamine reactive milling system: a mechanistic study towards AlN-based ceramics. J Alloy Compd 729:240–24810.1016/j.jallcom.2017.09.168 ↗
22. Banerjee A, Das BK, Chattopadhyay KK (2022) Significant enhancement of lattice thermal conductivity of monolayer AlN under bi-axial strain: a first principles study. Phys Chem Chem Phys 24:16065–1607410.1039/D2CP01513G ↗
23. Wang Q, Sun Q, Jena P, Kawazoe Y (2009) Potential of AlN nanostructures as hydrogen storage materials. ACS Nano 3:621–62610.1021/nn800815e ↗
24. Zou H, Peng M, Zhou W, Pan J, Ouyang F (2021) Type II GaS/AlN van der Waals heterostructure: vertical strain, in-plane biaxial strain and electric field effect. Physica E 126:11448110.1016/j.physe.2020.114481 ↗
25. Chang S-J, Wang S-Y, Huang Y-C, Chih JH, Lai Y-T, Tsai Y-W, Lin J-M, Chien C-H, Tang Y-T, Hu C (2022) van der Waals epitaxy of 2D h-AlN on TMDs by atomic layer deposition at 250 °C. Appl Phys Lett 120:16210210.1063/5.0083809 ↗
26. Onen A, Kecik D, Durgun E, Ciraci S (2016) GaN: From three-to two-dimensional single-layer crystal and its multilayer van der Waals solids. Phys Rev B 93:08543110.1103/PhysRevB.93.085431 ↗
27. Luo Q, Yin S, Sun X, Tang Y, Feng Z, Dai X (2023) GaN/BS van der Waals heterostructure: a direct Z-scheme photocatalyst for overall water splitting. Appl Surf Sci 609:15540010.1016/j.apsusc.2022.155400 ↗
28. Ren D, Tan X, Zhang T, Zhang Y (2019) Electronic and optical properties of GaN–MoS2 heterostructure from first-principles calculations. Chin Phys B 28:08610410.1088/1674-1056/28/8/086104 ↗
29. Qiao H, Zhang Y, Yan Z-H, Duan L, Ni L, Fan J-B (2022) A type-II GaN/InS van der Waals heterostructure with high solar-to-hydrogen efficiency of photocatalyst for water splitting. Appl Surf Sci 604:15460210.1016/j.apsusc.2022.154602 ↗
30. Yu Y, Fong PW, Wang S, Surya C (2016) Fabrication of WS2/GaN pn junction by wafer-scale WS2 thin film transfer. Sci Rep 6:3783310.1038/srep37833 ↗
31. Ren D, Li Y, Xiong W (2021) Vertically stacked GaN/WX2 (X= S, Se, Te) heterostructures for photocatalysts and photoelectronic devices. RSC Adv 11:35954–3595910.1039/D1RA07308G ↗
32. Moradpur-Tari E, Sarraf-Mamoory R, Yourdkhani A (2023) Structural, electronic, and electrochemical studies of WS2 phases using density functional theory and machine learning. Physica B 650:41456810.1016/j.physb.2022.414568 ↗
33. Li Q, Xu L, Luo K-W, Wang L-L, Li X-F (2018) SiC/MoS2 layered heterostructures: promising photocatalysts revealed by a first-principles study. Mater Chem Phys 216:64–7110.1016/j.matchemphys.2018.05.063 ↗
34. Zhang D, Zhou Z, Hu Y, Yang Z (2018) WS2/BSe van der Waals type-II heterostructure as a promising water splitting photocatalyst. Mater Res Express 6:03551310.1088/2053-1591/aaf7c3 ↗
35. Kim M-S, Don W-J, Hong S-I, Ri M-I, Yang S-I (2023) Photocatalytic property of two dimensional heterostructure MoS2/WS2 for hydrogen evolution via water splitting; a first principles calculation. Int J Hydrogen Energy 48:9371–937610.1016/j.ijhydene.2022.12.027 ↗
36. Singh H, Lalla N, Deshpande U, Arora SK (2021) Engineered MoSe2/WSe2 based heterostructures for efficient hydrogen evolution reaction. Mater Today: Proc 45:4787–479110.1016/j.matpr.2021.01.247 ↗
37. Meng R, Jiang J, Liang Q, Yang Q, Tan C, Sun X, Chen X (2016) Design of graphene-like gallium nitride and WS2/WSe2 nanocomposites for photocatalyst applications. Sci China Mater 59:1027–103610.1007/s40843-016-5122-3 ↗
38. Vikraman D, Hussain S, Akbar K, Truong L, Kathalingam A, Chun S-H, Jung J, Park HJ, Kim H-S (2018) Improved hydrogen evolution reaction performance using MoS2–WS2 heterostructures by physicochemical process. ACS Sustain Chem Eng 6:8400–840910.1021/acssuschemeng.8b00524 ↗
39. Luo Z, Li Y, Guo F, Zhang K, Liu K, Jia W, Zhao Y, Sun Y (2020) Carbon dioxide conversion with high-performance photocatalysis into methanol on NiSe2/WSe2. Energies 13:433010.3390/en13174330 ↗
40. Yang J, Zhu J, Xu J, Zhang C, Liu T (2017) MoSe2 nanosheet array with layered MoS2 heterostructures for superior hydrogen evolution and lithium storage performance. ACS Appl Mater Interfaces 9:44550–4455910.1021/acsami.7b15854 ↗
41. Xia S, Diao Y, Kan C (2022) Electronic and optical properties of two-dimensional GaN/ZnO heterojunction tuned by different stacking configurations. J Colloid Interface Sci 607:913–92110.1016/j.jcis.2021.09.050 ↗
42. Tian J, Liu L, Lu F (2022) Tuning the electronic and optical properties of two-dimensional GaN/AlGaN heterostructure by vacancy defect. Appl Surf Sci 601:15426910.1016/j.apsusc.2022.154269 ↗
43. Liu Y, Jiang Z, Jia J, Robertson J, Guo Y (2023) 2D WSe2/MoSi2N4 type-II heterojunction with improved carrier separation and recombination for photocatalytic water splitting. Appl Surf Sci 611:15567410.1016/j.apsusc.2022.155674 ↗
44. Rehman SU, Tariq Z, Zou B, Butt FK, Zhang X, Feng S, Haq BU, Li C (2023) Type-I/Type-II Transition of MoSe2/g-GaN van der Waals heterostructures mediated by biaxial strain and electric field for overall water splitting. Mater Sci Eng, B 288:11619510.1016/j.mseb.2022.116195 ↗
45. Lazaar K, Barhoumi M, Said M (2022) A DFT study of GaSe/AlN (ZnO) two-dimensional vdW heterostructure practiced as an encouraging photocatalyst for water splitting. Comput Mater Sci 201:11091210.1016/j.commatsci.2021.110912 ↗
46. Li H, Xu L, Huang X, Ou-Yang J, Chen M, Zhang Y, Tang S, Dong K, Wang L-L (2023) Two-dimensional C3N/WS2 vdW heterojunction for direct Z-scheme photocatalytic overall water splitting. Int J Hydrogen Energy 48:2186–219910.1016/j.ijhydene.2022.10.102 ↗
47. Kresse G, Hafner J (1993) Ab initio molecular dynamics for liquid metals. Phys Rev B 47:55810.1103/PhysRevB.47.558 ↗
48. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:1795310.1103/PhysRevB.50.17953 ↗
49. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:1116910.1103/PhysRevB.54.11169 ↗
50. Grimme S, Antony J, Ehrlich S, Krieg H (2010) A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. J Chem Phys 132:15410410.1063/1.3382344 ↗
51. Grimme S (2006) Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27:1787–179910.1002/jcc.20495 ↗
52. Brugnoli L, Ferrari AM, Civalleri B, Pedone A, Menziani MC (2018) Assessment of density functional approximations for highly correlated oxides: the case of CeO2 and Ce2O3. J Chem Theory Comput 14:4914–492710.1021/acs.jctc.8b00600 ↗
53. Heyd J, Scuseria GE, Ernzerhof M (2003) Hybrid functionals based on a screened Coulomb potential. J Chem Phys 118:8207–821510.1063/1.1564060 ↗
54. Paier J, Marsman M, Hummer K, Kresse G, Gerber IC, Ángyán JG (2006) Screened hybrid density functionals applied to solids. J Chem Phys 124:15470910.1063/1.2187006 ↗
55. Liao J, Sa B, Zhou J, Ahuja R, Sun Z (2014) Design of high-efficiency visible-light photocatalysts for water splitting: MoS2/AlN (GaN) heterostructures. J Phys Chem C 118:17594–1759910.1021/jp5038014 ↗
56. Wang G, Dang S, Zhang P, Xiao S, Wang C, Zhong M (2017) Hybrid density functional study on the photocatalytic properties of AlN/MoSe2, AlN/WS2, and AlN/WSe2 heterostructures. J Phys D Appl Phys 51:02510910.1088/1361-6463/aa9df9 ↗
57. Kresse G, Hafner J (1994) Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium. Phys Rev B 49:1425110.1103/PhysRevB.49.14251 ↗
58. Momma K, Izumi F (2008) VESTA: a three-dimensional visualization system for electronic and structural analysis. J Appl Crystallogr 41:653–65810.1107/S0021889808012016 ↗
59. Wang V, Xu N, Liu JC, Tang G, Geng WT (2021) VASPKIT: A user-friendly interface facilitating high-throughput computing and analysis using VASP code. Computer Physics Communications 267, 108033. https://doi.org/10.1016/j.cpc.2021.10803310.1016/j.cpc.2021.108033 ↗
60. Haastrup S, Strange M, Pandey M, Deilmann T, Schmidt PS, Hinsche NF, Gjerding MN, Torelli D, Larsen PM, Riis-Jensen AC (2018) The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals. 2D Materials 5:04200210.1088/2053-1583/aacfc1 ↗
61. Wang G, Tang W, Xie W, Tang Q, Wang Y, Guo H, Gao P, Dang S, Chang J (2022) Type-II CdS/PtSSe heterostructures used as highly efficient water-splitting photocatalysts. Appl Surf Sci 589:15293110.1016/j.apsusc.2022.152931 ↗
62. Zhang W, Yin Y, He C (2021) Spontaneous enhanced visible-light-driven photocatalytic water splitting on novel type-II GaSe/CN and Ga2SSe/CN vdW heterostructures. J Phys Chem Lett 12:5064–507510.1021/acs.jpclett.1c01023 ↗
63. Chen J, Wei X, Zhang R, Liu J, Tian Y, Zhang Y, Guo T, Fan J, Ni L, Zhang M (2021) Type-II C2N/ZnTe Van Der Waals heterostructure: a promising photocatalyst for water splitting. Adv Mater Interfaces 8:200206810.1002/admi.202002068 ↗
64. Abdul Nasir J, Munir A, Ahmad N, Tu Haq Z, Khan ZR (2021) Photocatalytic Z-Scheme overall water splitting: recent advances in theory and experiments. Adv Mater 33:210519510.1002/adma.202105195 ↗
65. Li H, Guo C, Xiong Y, Yang Y (2020) Electric field induced band modulation of WS2-GeC heterostructures for efficient photocatalytic water splitting: a density functional theory study. Mater Chem Phys 244:12273210.1016/j.matchemphys.2020.122732 ↗
66. Wang J, Rehman SU, Tariq Z, Zhang X, Zheng J, Butt FK, Li C (2021) Pristine and Janus chromium dichalcogenides: potential photocatalysts for overall water splitting in wide solar spectrum under strain and electric field. Sol Energy Mater Sol Cells 230:11125810.1016/j.solmat.2021.111258 ↗