7 Result(s)
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Article
Structural transition and migration of incoherent twin boundary in diamond
Grain boundaries (GBs), with their diversity in both structure and structural transitions, play an essential role in tailoring the properties of polycrystalline materials1–5. As a unique GB subset, {112} incohere...
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Article
Open AccessMonolayer PdSe2: A promising two-dimensional thermoelectric material
Motivated by the recent experimental synthesis of two-dimensional semiconducting film PdSe2, we investigate the electronic and thermal transport properties of PdSe2 monolayer by using the density functional theor...
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Article
Open AccessMultiple thermal spin transport performances of graphene nanoribbon heterojuction co-doped with Nitrogen and Boron
Graphene nanoribbon is a popular material in spintronics owing to its unique electronic properties. Here, we propose a novel spin caloritronics device based on zigzag graphene nanoribbon (ZGNR), which is a het...
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Article
Open AccessSpin-dependent thermoelectric effects in Fe-C6 doped monolayer MoS2
By using the non-equilibrium Green’s function with density functional theory, we have studied the thermal spin transport properties of Fe-C6 cluster doped monolayer MoS2. The results show that the device has a pe...
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Article
Open AccessHigh-efficient thermoelectric materials: The case of orthorhombic IV-VI compounds
Improving the thermoelectric efficiency is one of the greatest challenges in materials science. The recent discovery of excellent thermoelectric performance in simple orthorhombic SnSe crystal offers new promi...
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Open AccessNearly Perfect Spin Filter, Spin Valve and Negative Differential Resistance Effects in a Fe4-based Single-molecule Junction
The spin-polarized transport in a single-molecule magnet Fe4 sandwiched between two gold electrodes is studied, using nonequilibrium Green's functions in combination with the density-functional theory. We predict...
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Article
Open AccessSpin Seebeck Effect and Thermal Colossal Magnetoresistance in Graphene Nanoribbon Heterojunction
Spin caloritronics devices are very important for future development of low-power-consumption technology. We propose a new spin caloritronics device based on zigzag graphene nanoribbon (ZGNR), which is a heter...
