Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX 2 monolayer
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Ultrahigh carrier mobility and light-harvesting performance of 2D penta-PdX2 monolayer Dhara Raval1 , Bindiya Babariya1, Sanjeev K. Gupta2,* Rajeev Ahuja3
, P. N. Gajjar1,*
, and
1
Department of Physics, University School of Sciences, Gujarat University, Ahmedabad 380009, India Computational Materials and Nanoscience Group, Department of Physics and Electronics, St. Xavier’s College, Ahmedabad 380009, India 3 Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, Box 516, 751 20 Uppsala, Sweden 2
Received: 27 August 2020
ABSTRACT
Accepted: 22 October 2020
In this study, we have examined the geometrical, electronic and optical properties of penta-PdX2 (X = As,P) using density functional calculation. The electronic structure calculations show that the penta-PdAs2 and PdP2 are semiconductors with direct band gaps of 0.34 eV and 0.30 eV, respectively. The dynamical stability of penta-PdX2 monolayer is proved by the absence of imaginary frequencies in the phonon dispersion curve. By applying a biaxial strain (for PdAs2: - 6% to ? 6% and for PdP2: - 5.5% to ? 5.5%) on the monolayer, the effective mass and band edges are tuned effectively. Remarkably, the range of penta-PdX2 carrier mobility was obtained in an extremely high order of 105 cm2 V-1 s-1 for holes and 104 cm2 V-1 s-1 for electrons. The optical properties of penta-PdX2 were also strained-tunable and exhibit outstanding absorption of infrared, visible and ultraviolet light. More importantly, the band ˚) edges alignment has tunable with implemented external electric field (V/A along the z-direction. Our work would stimulate the fabrication of penta-PdX2 monolayer, and it is envisioned that it is an appropriate future candidate for optoelectronic and ultra-fast electronic applications.
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Introduction Since the discovery of graphene and its exciting properties, two-dimensional (2D) materials have received huge attention [1]. On the other hand, the absence of band gap in such materials blocks their
direct application prospects in nanoscale devices [2, 3]. Therefore, research on 2D materials has grown exponentially, due to their unique physical, electronic, chemical and optical properties [4–18]. From the last two decades, many of the 2D materials such as transition metal dichalcogenides (TMDCs) [19, 20],
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https://doi.org/10.1007/s10853-020-05501-w
J Mater Sci
hexagonal boron nitride (h-BN) [21], silicone [22], phosphorene [23] and arsenene [24, 25] have been explored for nanodevices applications. Among them, black phosphorus is one of the most important 2D materials with stability and its fundamental band gap of 0.3–0.4 eV [26]. Moreover, the experimental fabrication of FETs (field effect transistors) became successful by the few layers of black phosphorus due to its high carrier mobility up to 5200 cm2 V-1 s-1 [20, 27]. In addi
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