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Enhanced carriers mobility of Te atomic chain encapsulated in nanotubes

Chemical Physics Letters, ISSN: 0009-2614, Vol: 861, Page: 141846
2025
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Article Description

A comparative investigation of electronic and transport properties of Te single atomic chain and Te single atomic chain encapsulated in carbon and boron nitride nanotubes (Te@CNT and Te@BNNT) based on first principle calculations. It is found Te@CNT and Te@BNNT show, respectively, type-II and type-I nanostructures with direct bandgap, and the band alignment relates to the diameter of NTs, whereas Te single atomic chain shows the transition between indirect and direct with compressive strain. Moreover, acoustic deformation potential (ADP) and ionized impurity (IMP) scattering rate play primarily responsible for the reduction of transport properties of Te single atomic chain and Te@NTs. The existence of NT can provide favorable surroundings to passivate dangling bonds and weak surface states for achieving high transport properties, and Te@CNT has the highest mobility due to the optimization of electronic and transport properties by CNT. Our results provide a guideline for designing high performance of 1D nanostructure for desirable applications.

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