Applied Nanoscience

, Volume 9, Issue 1, pp 33–42 | Cite as

Density functional investigation on hexagonal nanosheets and bulk thallium nitrides for possible thermoelectric applications

  • Esha V. Shah
  • Debesh R. RoyEmail author
Original Article


A density functional theory-supported scrutiny is executed on the structure, and electronic and thermoelectric properties of mono, bi, and trilayers of thallium nitride (TlN) ultra-thin 2D nanomaterial using Vienna ab-initio Simulation Package (VASP) as a platform. The electronic and thermoelectric properties of these nanosheets are compared with their bulk counterpart in detail. 2D ultra-thin nanosheets are developed from our recently reported TlN hexagonal clusters from a series of thallium pnictides. Electronic band structures are estimated for understanding the nature and application of the h-TlN cluster-assembled nanosheets. It is noticed that monolayer h-TlN shows graphene-like behavior with zero bandgap at its lowest energy state. An effect of pressure up to 50% is investigated resulting in no open up of the energy gap except for the minor changes in the band structure. Such observation motivated us to look into its thermoelectric properties. Accordingly, we have predicted various thermoelectric properties of 2D mono, bi, and trilayered h-TlN along with their bulk counterpart, e.g., electrical and thermal conductivities, Seebeck coefficient, figure of merit, etc. It reveals from the present study that 2D h-TlN nanosheets are potential candidates for future thermoelectric applications.

Graphical abstract


Density functional theory Thallium nitride Nanosheets Thermoelectrics 



DRR is thankful to the SERB, New Delhi, Govt. of India, for the financial support (Grant No. EMR/2016/005830). EVS is thankful to SVNIT, Surat for institute research fellowship (FIR-DS13PH003).

Compliance with ethical standards

Conflict of interest

There is no conflict of interest.


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Materials and Biophysics Group, Department of Applied PhysicsS. V. National Institute of TechnologySuratIndia

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