Direct band gap and strong Rashba effect in van der Waals heterostructures of InSe and Sb single layers

Abstract

Van der Waals heterostructures formed by stacking different types of 2D materials are attracting increasing attention due to new emergent physical properties such as interlayer excitons. Recently synthesized atomically thin indium selenide (InSe) and antimony (Sb) individually exhibit interesting electronic properties such as high electron mobility in the former and high hole mobility in the latter. In this work, we present a first-principles investigation on the stability and electronic properties of ultrathin bilayer heterostructures composed of InSe and Sb single layers. The calculated electronic band structures reveal a direct band gap semiconducting nature of the InSe/Sb heterostructures independent of stacking pattern. Taking spin–orbit coupling (SOC) into account, we find a large Rashba spin splitting at the bottom of conduction band, which originates from the atomic SOC with the symmetry breaking in the heterostructure. The strength of the Rashba spin splitting can be tuned by applying in-plane biaxial strain or an out-of-plane external electric field. The presence of large Rashba spin splitting together with a suitable band gap in InSe/Sb bilayer heterostructures make them promising candidates for spin field-effect transistor and optoelectronic device applications.

Design and analysis of in-plane and out-of-plane heterostructures based on monolayer tri-G with enhanced photocatalytic property for water splitting

“…As well as the band structure, density of states (DOS) and optical property calculations, we also carried out additional Heyd-Scuseria-Ernzerhof (HSE06) 41 screened hybrid functional calculations, which typically give a better description of band gaps in semiconductors to compensate for the underestimation of the PBE functional. 42 The lattice parameters are shown in Table 1.…”

Rashba effect: a chemical physicist's approach

“…[45][46][47][48][49][50] However, it also delves into GSS induced in novel 2D layered materials, including transition-metal dichalcogenides (TMDs), [51][52][53][54][55][56][57] MXenes, [58][59][60][61][62][63] and a variety of other sheets. [64][65][66][67][68][69][70][71][72] To facilitate the ongoing efforts, it is crucial to develop more robust strategies for enhancing spin splitting. Clear guiding principles need to be established to design materials with desired GSS.…”

“…45–50 However, it also delves into GSS induced in novel 2D layered materials, including transition-metal dichalcogenides (TMDs), 51–57 MXenes, 58–63 and a variety of other sheets. 64–72…”

Rashba effect: a chemical physicist's approach

“…Current research continues to explore the development of surface modifications [41][42][43][44][45][46] . However, it also delves into GSS induced in novel 2D layered materials, including transition-metal dichalcogenides (TMDs) [47][48][49][50][51][52][53] , MXenes [54][55][56][57][58][59] , and a variety of other sheets [60][61][62][63][64][65][66][67][68] .…”