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Electric Field Controlled Indirect-Direct-Indirect Band Gap Transition in Monolayer InSe
摘要： Electronic structures of monolayer InSe with a perpendicular electric field are investigated. Indirect-direct-indirect band gap transition is found in monolayer InSe as the electric field strength is increased continuously. Meanwhile, the global band gap is suppressed gradually to zero, indicating that semiconductor-metal transformation happens. The underlying mechanisms are revealed by analyzing both the orbital contributions to energy band and evolution of band edges. These findings may not only facilitate our further understanding of electronic characteristics of layered group III-VI semiconductors, but also provide useful guidance for designing optoelectronic devices.
关键词： Monolayer InSe,Electric field,Indirect-direct-indirect band gap transition
更新于2025-09-16 10:30:52
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Magnetism in monolayer InSe by nonmetal doping: First-principles study
摘要： To develop InSe-based spintronics devices, introducing magnetism into monolayer InSe is essential. In this work, the electronic and magnetic properties of nonmetal (NM) doped (H, B, C, Si, N, P, As, O, S, Te, F, Cl, Br and I) monolayer InSe were investigated by first-principles calculations. The results indicate that atoms from VA, VIA and VIIA groups are possible to substitute Se atoms under In-rich condition. Second, we have found that only the InSe doped with NM acceptors with odd number of valence electrons possesses magnetism. Especially B doped InSe is a half-metal. However, VIIA group doped InSe does not exhibit magnetism due to the In-In covalent bond. This work provides an important guidance for developing spintronic devices on monolayer InSe.
关键词： nonmetal doping,Monolayer InSe,magnetism,half-metal,In-In covalent bond
更新于2025-09-10 09:29:36
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Tensile mechanical properties and fracture behavior of monolayer InSe under axial tension
摘要： Based on a newly developed interatomic potential, the mechanical properties and fracture behavior of monolayer InSe are investigated by using the classical molecular dynamics method. We ?nd that monolayer InSe exhibits excellent mechanical properties comparing with other two-dimensional materials. Especially, it can sustain an axial tensile strain of 27% in the zigzag direction at room temperature 300 K. Furthermore, the numerical results indicate that the monolayer InSe has an isotropy in the mechanical behaviors with the Youngs modulus being about 43 N/m both in the armchair and zigzag directions. We also discuss the e?ects of temperature and strain rate on the mechanical properties of monolayer InSe and ?nd the high temperature-sensitivity. It’s found that the mechanical properties signi?cantly decrease as the increasing temperature. In contrast, the mechanical properties has a relatively weak dependence on the strain rate. As the strain rate increases from 0.0002 to 0.0008 ps?1, Young’s modulus nearly keeps a constant. The fracture stress and strain in armchair direction only increase by 3.6% and 8.3%, respectively.
关键词： Tensile strain,Monolayer InSe,Molecular dynamics simulation,Two-dimensional materials,Mechanical property
更新于2025-09-10 09:29:36
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Thermoelectric performance of monolayer InSe improved by convergence of multivalley bands
摘要： We theoretically investigate a possibility of improving the thermoelectric performance of monolayer InSe through convergence of multivalley energy bands, in which some distinct valleys become almost degenerate. The convergence of energy bands is achieved by applying mechanical strain. We find that the thermoelectric power factor of monolayer InSe can be significantly enhanced by nearly a factor of 3 through the band convergence in both valence (p-type) and conduction (n-type) bands under a biaxial compressive stress of about 1.16 GPa. However, the maximum enhancement of the figure of merit ZT in the p-type and n-type InSe differs each other depending on how the valleys converge in each case. The optimal scenario is that the heavy valleys approach the light valleys in the band convergence, which leads to an increase in the power factor and, at the same time, a decrease in the thermal conductivity of an electron. This optimal condition can be obtained in the strained n-type InSe that gives the largest enhancement of ZT as high as 230% ZT of unstrained InSe. In contrast, the enhancement of ZT in the strained p-type InSe, which exhibits opposite valley convergence (light valleys joining heavy ones), gives only 26% ZT of unstrained InSe.
关键词： mechanical strain,thermoelectric performance,power factor,figure of merit,multivalley bands,monolayer InSe
更新于2025-09-10 09:29:36