Band alignment engineering of a Ruddlesden–Popper perovskite-based heterostructure constructed using Cs2SnI2Cl2 and α-In2Se3: The effects of ferroelectric polarization switching and electric fields

Abstract

Ferroelectricity is an important source of the fascinating optoelectronic properties of heterostructures. Interfaces formed between ferroelectrics and oxides or transition metal dichalcogenides have undergone rapid development. However, the integration of ferroelectrics and two-dimensional Ruddlesden–Popper (RP) perovskites has rarely been studied so far. Herein, we use first-principle calculations to investigate ferroelectric polarization and electric field control of band alignments within the RP perovskite-based heterostructure α-In2Se3/Cs2SnI2Cl2. Our calculations demonstrate that the band alignment of heterostructure can be changed from type-II to type-III by switching the ferroelectric polarization direction in the α-In2Se3 layer. Furthermore, application of an external electric field can modulate the band structure of the α-In2Se3/Cs2SnI2Cl2 heterostructure and induce the band alignment transition. These findings highlight the importance of ferroelectric polarization switching in band alignment engineering and suggest the possibility of electric field-tunable multi-band alignment in Ruddlesden–Popper perovskite-based heterostructures.

Interfacial contact barrier and charge carrier transport of MoS2/metal(001) heterostructures

“…In the past decades, researchers constantly predicted and studied new 2D materials, [1][2][3][4][5] such as hexagonal boron nitride 6 and silylene. 7,8 Transition metal dichalcogenides (TMDs) and transition metal complexes [9][10][11][12][13] have attracted great interest as one of the key materials of future electronic devices (e.g., logic devices, optoelectronic devices, and wearable electronic devices). [14][15][16][17][18][19][20][21][22][23][24] Molybdenum disulfide, in particular, is gaining significant attention due to its attractive physical and chemical properties such as optical, mechanical, and transport properties [25][26][27] and the system can be expressed by the chemical formula MX 2 , where M stands for Mo and W and X indicates S, Se, and Te atoms.…”

“…In the past decades, researchers constantly predicted and studied new 2D materials, 1–5 such as hexagonal boron nitride 6 and silylene. 7,8 Transition metal dichalcogenides (TMDs) and transition metal complexes 9–13 have attracted great interest as one of the key materials of future electronic devices ( e.g. , logic devices, optoelectronic devices, and wearable electronic devices).…”

High-performance and self-powered photodetectors from an S-scheme Cs2SnI2Cl2/Cs2TiI6 heterojunction: a DFT+NAMD study

“…9 In recent years, the newly discovered 2D Ruddlesden–Popper perovskites have the advantages of unique form, great stability, and ion migration resistance, making them an ideal material for building very effective photodetectors. 10–13 Nevertheless, photoconducting devices relying on 2D perovskite materials encounter certain challenges when compared to their widely utilized 3D perovskite counterparts, such as poor absorption coefficient, wide band gap, and low performance. 14–16 Therefore, how to overcome the disadvantages of 2D and 3D perovskite materials while fully utilizing their advantages to construct high-performance photodetectors has become an urgent problem that needs to be solved.…”

Ternary Polymer Solar Cells Enabled Using Two Donor Polymers with Broad Absorption and Cascade LUMO Levels

“…Cai et.al. have researched the effect of light absorption and photon harvesting on photovoltaic performance. − The research on efficient ternary PSCs based on second donors as the third component materials is summarized in Table .…”