Hi everyone,
I have completed the AMSET calculation of the mobility for MoS2 and obtained the following output file:
doping[cm^-3] temperature[K] Fermi_level[eV] cond_xx[S/m] cond_xy[S/m] cond_xz[S/m] cond_yy[S/m] cond_yz[S/m] cond_zz[S/m] seebeck_xx[µV/K] seebeck_xy[µV/K] seebeck_xz[µV/K] seebeck_yy[µV/K] seebeck_yz[µV/K] seebeck_zz[µV/K] kappa_xx[?] kappa_xy[?] kappa_xz[?] kappa_yy[?] kappa_yz[?] kappa_zz[?] overall_mobility_xx[cm^2/V.s] overall_mobility_xy[cm^2/V.s] overall_mobility_xz[cm^2/V.s] overall_mobility_yy[cm^2/V.s] overall_mobility_yz[cm^2/V.s] overall_mobility_zz[cm^2/V.s] ADP_mobility_xx[cm^2/V.s] ADP_mobility_xy[cm^2/V.s] ADP_mobility_xz[cm^2/V.s] ADP_mobility_yy[cm^2/V.s] ADP_mobility_yz[cm^2/V.s] ADP_mobility_zz[cm^2/V.s] POP_mobility_xx[cm^2/V.s] POP_mobility_xy[cm^2/V.s] POP_mobility_xz[cm^2/V.s] POP_mobility_yy[cm^2/V.s] POP_mobility_yz[cm^2/V.s] POP_mobility_zz[cm^2/V.s]
-1.000000000000000000e+16 3.000000000000000000e+02 6.634441737027196417e+00 1.686241511016021377e+01 8.136749266458284787e-17 9.168732792437122705e-19 1.686241505989852030e+01 -1.333986243332237631e-17 1.922740040298366182e+01 -1.011354248488895564e+03 -1.148180937863345114e-14 -1.184592112092152257e-16 -1.011354248488896928e+03 -2.772648792838233600e-15 -9.611864421887253229e+02 7.689330870915174476e-05 -1.002294876088423493e-19 -1.121599037801125015e-21 7.689330847994359924e-05 -2.743967269132151957e-20 5.348265679344221118e-05 1.052469121164677404e+02 5.078559206176082528e-16 5.722672630942230416e-18 1.052469118027589303e+02 -8.326086862371816012e-17 1.200079886078507769e+02 1.666559113506946233e+02 2.390886801976177297e-15 -5.649634595989347165e-16 1.666559108539442775e+02 -1.361805877752033849e-15 6.416775343724366394e+02 3.179353418013658938e+03 -1.756857892683157429e-15 -6.801434380035903783e-16 3.179353408536979714e+03 -8.749335116556798642e-16 2.510687163916988538e+03
However, I encountered an issue: the overall mobility (overall_mobility) provided in the file is completely different from the mobility I calculated using Matthiessen’s rule:
1 / μ_total = 1 / μ_ADP + 1 / μ_POP
For example, in the z-direction:
- μ_ADP = 641.67
- μ_POP = 3179.35
Using Matthiessen’s rule, the combined mobility should be 511.06. However, AMSET reports the total mobility as 120.00, which is more than four times smaller! This discrepancy seems unreasonable.
Therefore, I would like to ask: How is the total mobility calculated in AMSET? Does this mean AMSET does not use Matthiessen’s rule and instead uses some other combination method that I am unaware of?