Janus transition metal dichalcogenides in combination with MoS₂ for high-efficiency photovoltaic applications: a DFT study

Abstract

MoS2/Janus TMDC heterostructure stacking patterns with different stacking orientations.

Two-dimensional MXO/MoX2 (M = Hf, Ti and X = S, Se) van der Waals heterostructure: a promising photovoltaic material

“…38,48 The calculated heterostructure binding energy is close to the theoretically predicted value and, in some cases, more stable than the other typical vdW heterostructures listed as; MoS 2 /WSSe, MoS 2 /MoSTe, & MoS 2 /MoSSe is −13, −3 and −9 meV respectively. 11 Experimentally measured binding energies of MoS 2 /MoSe 2 is in between −100 meV to −200 meV (ref. 49) graphene/WSe 2 is −55.92 meV, 50 GaN/Bas is −57 meV, 51 graphene/MoS 2 is −58.1, 52 Tables S1, S2 and Fig.…”

“…S7 and S8 † provide additional information on the obtained results. In terms of PCE, the material studied, it is signicantly superior than the following heterostructure materials FF 0.57 MoS 2 /WSSe (9.37%), 11 with ll factor of 0.31 WSe 2 /MoS 2 (4.32%), 68 for FF 57% MoS 2 /P-Si (5.23%). 69…”

“… 9 ) SeIn 2 Te/C 2 N and TeIn 2 Se/C 2 N vdWHs have PCEs of around 12 and 16%, respectively 10 and for AAII-Se stacking MoS 2 /MoSSe and MoS 2 /WSSe a PCE of 12.15% and 9.37%, respectively. 11 It suggests that improving the PCE and other performance factors will take a lot of effort. To address these issues, various 2D materials need to be use with proper Janus and TMDCs that allow for the creation of favorable energy offsets that drive electron–hole separation.…”

“…To address these issues, various 2D materials need to be use with proper Janus and TMDCs that allow for the creation of favorable energy offsets that drive electron–hole separation. 12 The following TMD monolayer materials are significant for the development of photovoltaic cells, such as MoS 2 potential for solar cells, 11 MoSe 2 fast photodetection. 13 These materials can bridge the gap owning to their superior optical, electronic, and physical properties, as well as better controllable tuning of physical dimensions.…”

“…GaN/BAs is 4.53%,57 MoS 2 /MoSTe is (5.059%)11 so that it is possible to form a van der Waal heterostructure. Based on the aforementioned parameters, we determined that the material is a vdW heterostructure.Itis worth noting that the atomic bond lengths d M-O and d M-X are inequitable due to electronegativity and atomic size.…”