def main():
from materials import CZTS, Cu, Zn, Sn, S8
import numpy as np
T = np.linspace(100,1500,100) # K
P = np.array( np.logspace(1,7,100),ndmin=2).transpose() # Pa
D_mu = CZTS.mu_kJ(T,P) - (2*Cu.mu_kJ(T,P) +
Zn.mu_kJ(T,P) +
Sn.mu_kJ(T,P) +
0.5*S8.mu_kJ(T,P)
)
D_mu_label = '$\Delta G_f$ / kJ mol$^{-1}$'
scale_range = [-380,-240]
plot_potential(T,P,D_mu,D_mu_label,scale_range, filename='plots/DG_CZTS_S8.png')
def main():
from materials import CZTS, Cu2S_low, ZnS_zincblende, Sn, S2
import numpy as np
from DG_CZTS_S8 import plot_potential
T = np.linspace(100,1500,100) # K
P = np.array( np.logspace(1,7,100),ndmin=2).transpose() # Pa
D_mu = CZTS.mu_kJ(T,P) - (Cu2S_low.mu_kJ(T,P) +
ZnS_zincblende.mu_kJ(T,P) +
Sn.mu_kJ(T,P) +
S2.mu_kJ(T,P) )
D_mu_label = '$\Delta G_f$ / kJ mol$^{-1}$'
scale_range = [-300,100]
plot_potential(T,P,D_mu,D_mu_label,scale_range, filename='plots/DG_CZTS_SnS2.png')
# This program is distributed in the hope that it will be useful, #
# but WITHOUT ANY WARRANTY; without even the implied warranty of #
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the #
# GNU General Public License for more details. #
# #
# You should have received a copy of the GNU General Public License #
# along with this program. If not, see <http://www.gnu.org/licenses/>. #
################################################################################
from materials import CZTS, Cu, Zn, Sn, alpha_S, Cu2S_low as Cu2S, SnS2, ZnS_zincblende as ZnS, SnS_pcma as SnS
T = 298.15 # K
P = 1E5 # Pa
DH_f_CZTS_eV = CZTS.H_eV(T, P) - (2. * Cu.H_eV(T, P) + Zn.H_eV(T, P) +
Sn.H_eV(T, P) + 4. * alpha_S.H_eV(T, P))
DH_f_CZTS_kJ = CZTS.H_kJ(T, P) - (2. * Cu.H_kJ(T, P) + Zn.H_kJ(T, P) +
Sn.H_kJ(T, P) + 4. * alpha_S.H_kJ(T, P))
DE_f_CZTS_eV = CZTS.pbesol_energy_eV / CZTS.fu_cell - (
2. * Cu.pbesol_energy_eV / Cu.fu_cell + Zn.pbesol_energy_eV / Zn.fu_cell +
Sn.pbesol_energy_eV / Sn.fu_cell +
4. * alpha_S.pbesol_energy_eV / alpha_S.fu_cell)
print('Formation enthalpy of kesterite CZTS: ' +
'{0:3.2f} eV / formula unit'.format(DH_f_CZTS_eV))
print(' ' +
'{0:3.2f} kJ / mol'.format(DH_f_CZTS_kJ))
print('Ground-state formation energy: ' +