2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering
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Francis Opoku
Abstract
Designing new van der Waals (vdW) heterostructures from various twodimensional transition metal dichalcogenides (TMDs) materials shows outstanding properties, such as an ultrafast charge transfer process and strong interlayer interactions by combining the advantageous properties of the different TMD materials. In this study, using the density functional theory method, we systemically investigate the optical property, band alignment, electronic structures, interface charge transfer, mechanical properties and stability of MTe2/GaTe2 (M = Mo and W) vdW heterostructures as promising photovoltaic solar cells materials. In this work, gallium telluride and MTe2 were used as acceptors and donors in high-quality photovoltaic cells. The calculated binding energies suggest that they were energetically favourable and relatively easy to fabricate under suitable conditions. Moreover, the heterostructures possess exceptional characteristics of enhanced visible light absorption edge (~104 cm−1), type-II band alignment and strong charge separation. The suitable band alignment leads to maximum power conversion efficiency (PCE) of 22.43 and 22.91%, respectively, which was quite promising for photovoltaic solar cells. The high PCE could be due to the internal built-in electric field at the MTe2/ GaTe2 interface, which induces efficient separation of charge carriers. This work offers theoretical support for the design and prediction of next-generation low-cost, highly efficient and promising materials for solar device applications.
Abstract
Designing new van der Waals (vdW) heterostructures from various twodimensional transition metal dichalcogenides (TMDs) materials shows outstanding properties, such as an ultrafast charge transfer process and strong interlayer interactions by combining the advantageous properties of the different TMD materials. In this study, using the density functional theory method, we systemically investigate the optical property, band alignment, electronic structures, interface charge transfer, mechanical properties and stability of MTe2/GaTe2 (M = Mo and W) vdW heterostructures as promising photovoltaic solar cells materials. In this work, gallium telluride and MTe2 were used as acceptors and donors in high-quality photovoltaic cells. The calculated binding energies suggest that they were energetically favourable and relatively easy to fabricate under suitable conditions. Moreover, the heterostructures possess exceptional characteristics of enhanced visible light absorption edge (~104 cm−1), type-II band alignment and strong charge separation. The suitable band alignment leads to maximum power conversion efficiency (PCE) of 22.43 and 22.91%, respectively, which was quite promising for photovoltaic solar cells. The high PCE could be due to the internal built-in electric field at the MTe2/ GaTe2 interface, which induces efficient separation of charge carriers. This work offers theoretical support for the design and prediction of next-generation low-cost, highly efficient and promising materials for solar device applications.
Chapters in this book
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) V
- Contents VII
- Corresponding authors XIII
- 1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations 1
- 2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering 15
- 3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study 33
- 4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study 61
- 5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells 83
- 6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 103
- 7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes 113
- 8 Review of research of nanocomposites based on graphene quantum dots 135
- 9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine 161
- 10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea 177
- 11 Computational studies of biologically active alkaloids of plant origin: an overview 187
- 12 Investigating the biological actions of some Schiff bases using density functional theory study 219
- 13 Molecular mechanics approaches for rational drug design: forcefields and solvation models 233
- Index 255
Chapters in this book
- Frontmatter I
- Preface of the Book of Proceedings of the Virtual Conference on Computational Science (VCCS-2019) V
- Contents VII
- Corresponding authors XIII
- 1 Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations 1
- 2 Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering 15
- 3 Fluorescent styryl chromophores with rigid (pyrazole) donor and rigid (benzothiophenedioxide) acceptor – complete density functional theory (DFT), TDDFT and nonlinear optical study 33
- 4 Comparative studies of excited state intramolecular proton transfer (ESIPT) and azohydrazone tautomerism in naphthalene-based fluorescent acid azo dyes by computational study 61
- 5 Theoretical examination of efficiency of anthocyanidins as sensitizers in dye-sensitized solar cells 83
- 6 Selection of oxypeucedanin as a potential antagonist from molecular docking analysis of HSP90 103
- 7 Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR andmolecular docking in the treatment of type 2 diabetes 113
- 8 Review of research of nanocomposites based on graphene quantum dots 135
- 9 A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3, 5-dinitropyridine with piperidine 161
- 10 Synthesis, characterization and computational studies of 1,3-bis[(E)-furan-2-yl)methylene]urea and 1,3-bis[(E)-furan-2-yl)methylene]thiourea 177
- 11 Computational studies of biologically active alkaloids of plant origin: an overview 187
- 12 Investigating the biological actions of some Schiff bases using density functional theory study 219
- 13 Molecular mechanics approaches for rational drug design: forcefields and solvation models 233
- Index 255
