Journals Information
Nanoscience and Nanoengineering(CEASE PUBLICATION) Vol. 4(4), pp. 59 - 63
DOI: 10.13189/nn.2016.040401
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An Enhanced Thermoelectric Property of 1-D Silicon Atomic Wire: An Ab-Initio Study
H. Joshi 1,*, D. P. Rai 2, P. K. Patra 3, K. C. Bhamu 4, R. K. Thapa 1
1 Department of Physics, Mizoram University, Aizawl 796004, India
2 Department of Physics, Pachhunga University College, Aizawl 796001, India
3 Faculty in Centre for Science Education, NEHU Shillong, 794022, India
4 Department of Physics, Goa University, Taleigao Plateau-403260, Goa, India
ABSTRACT
The band structure calculation was performed using the Full Potential Linearized Augmented Plane Wave Method (FP-LAPW) within a frame work of Density Functional Theory (DFT). We have observed a band gap in cubic bulk Silicon where as a Silicon atomic chain shows a Dirac cone like features along the 鈭�-symmetry, ~3.0 eV above Fermi energy (EF). An indirect band gap of about 1.16 eV is observed in case of bulk Si crystal. The narrow band gap has been shifted in case of Si-atomic wire to the conduction region. The shifted band gap in Si-nano structure indicates the semi-metal type behaviour, thereby increasing its electrical conductivity. The Boltzmann semi-classical transport theory is used to calculate the thermoelectric properties. The ZT value of Si atomic chain is ~1.55 at 120 K, which is higher than the experimental value, 1.2.
KEYWORDS
DFT, GGA, Si Atomic Wire, Band Structures, Thermoelectric Properties
Cite This Paper in IEEE or APA Citation Styles
(a). IEEE Format:
[1] H. Joshi , D. P. Rai , P. K. Patra , K. C. Bhamu , R. K. Thapa , "An Enhanced Thermoelectric Property of 1-D Silicon Atomic Wire: An Ab-Initio Study," Nanoscience and Nanoengineering(CEASE PUBLICATION), Vol. 4, No. 4, pp. 59 - 63, 2016. DOI: 10.13189/nn.2016.040401.
(b). APA Format:
H. Joshi , D. P. Rai , P. K. Patra , K. C. Bhamu , R. K. Thapa (2016). An Enhanced Thermoelectric Property of 1-D Silicon Atomic Wire: An Ab-Initio Study. Nanoscience and Nanoengineering(CEASE PUBLICATION), 4(4), 59 - 63. DOI: 10.13189/nn.2016.040401.