Electronic structure of carbyne

Nikerov, M. V.

doi:10.1007/bf00746223

Cited by 1 publication

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“…TB is widely used to describe, among others, polymers and organic systems. TB models are commonly applied to the study of charge transfer and transport properties of π-conjugated organic systems which are candidates for molecular or atomic wires, such as single and double stranded DNA chains [4][5][6][7][8][9][10][11][12][13][14][15][16] as well as cumulenic and polyynic carbynes [17][18][19][20][21][22].…”

Section: Introductionmentioning

confidence: 99%

Spectral and transmission properties of periodic 1D tight-binding lattices with a generic unit cell: an analysis within the transfer matrix approach

Lambropoulos

Simserides

2018

J. Phys. Commun.

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We report on the electronic structure, density of states and transmission properties of the periodic one-dimensional tight-binding (TB) lattice with a single orbital per site and nearest-neighbor hoppings, with a generic unit cell of u sites. The determination of the eigenvalues is equivalent to the diagonalization of a real tridiagonal symmetric u-Toeplitz matrix with (cyclic boundaries) or without (fixed boundaries) perturbed upper right and lower left corners. We solve the TB equations via the Transfer Matrix Method, producing analytical solutions and recursive relations for its eigenvalues, closely related to the Chebyshev polynomials. We examine the density of states and provide relevant analytical relations. We attach semi-infinite leads, determine and discuss the transmission coefficient at zero bias and investigate the peaks number and position, and the effect of the coupling strength and asymmetry as well as of the lead properties on the transmission profiles. We introduce a generic optimal coupling condition and demonstrate its physical meaning.

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