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QuantumATK => General Questions and Answers => Topic started by: Ángel D. on June 10, 2022, 22:02

Title: Non-vanishing transmission spectrum in gap region of MoS2 monolayer
Post by: Ángel D. on June 10, 2022, 22:02

Hello, QATK community! Recently, I found out about the TransmissionSpectrum Analysis tool and wanted to plot the transmission coefficient T(E) of a perfect MoS2 monolayer, having in mind trying to place some defects in it later. I followed the tutorials and switched from (optimized) hexagonal unit cell (3 atoms) to orthorhombic (6 atoms) propperly but, when calculating  the spectrum (employing HSE06 functional), I do not get the same result as in the mentioned tutorial, but a similar curve that shows an offset of 2.4 transmission units with respect to that shown in the tutorial, aprox. This means that the transmission value T(E)  is about 2.4 in the entire gap region. I repeated the same calculation using PBE functional and got the same problem. Is there anything I'm not aware of?

I know that T(E) is a sum of transmission coefficients all across the irreducible Brillouin zone, so I guess it is not wrong that those values exceed 2, but it should be 0 in the gap due to non-availability of states with the corresponding energy range, right?

Thanks in advance!

Title: Re: Non-vanishing transmission spectrum in gap region of MoS2 monolayer
Post by: Anders Blom on July 6, 2022, 06:37

Would you mind showing input/output?