Dear Members,

Warm Greetings !!!!

I am calculating the PIEZOELECTRIC TENSOR for Monolayer MoS2 nanosheet using the VASP code. I got the two set  of values which appended as below 1. Ionic contribution to field 2. to field only, my units for the PIEZOELECTRIC TENSOR for Monolayer MoS2 is not inline with the reported literature values for the same. Its in C/m^2, the reported experimental value is  piezoelectric coefficient of e11(MoS2 monolayer) = 2.9 × 10–10 C m−1. How I can achieve this value. Any comment on the below appended results and unit conversion from C/m^2 to C/m, I well appreciate any help from you.

1. PIEZOELECTRIC TENSOR IONIC CONTR for field in x, y, z (C/m^2)

XX YY ZZ XY YZ ZX

--------------------------------------------------------------------------------

x -0.00001 -0.00002 -0.00005  0.02215 -0.00000  0.00000

y  0.02211 -0.02214 -0.00004 -0.00000  0.00000 -0.00000

z  0.00000  0.00000  0.00000 -0.00000  0.00000  0.00000

2.

PIEZOELECTRIC TENSOR for field in x, y, z (e Angst)

XX YY ZZ XY YZ ZX

--------------------------------------------------------------------------------

x 0.00119 -0.00078 0.00018 1.74959 0.00000 0.00000

y 1.74473 -1.74913 -0.00009 0.00000 0.00000 0.00000

z 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000

PIEZOELECTRIC TENSOR for field in x, y, z (C/m^2)

XX YY ZZ XY YZ ZX

--------------------------------------------------------------------------------

x -0.00000 0.00000 0.00000 0.14542 0.00000 0.00000

y 0.14542 -0.14542 0.00000 0.00000 0.00000 0.00000

z 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000