High Temperature Thermodynamic Data for CdTe(c)

Abstract

The high temperature heat capacity, Gibbs energy of formation, and standard enthalpy and entropy of formation at 298 K are combined with thermodynamic data for Cd and revised data for Te to provide an internally consistent data set for CdTe(c). Equations are given for the Gibbs energy of formation from Cd(g) and Te 2 (g) and from the solid or liquid elements as a function of temperature. These give values similar to those used before. However, the derived enthalpy and entropy of formation are significantly different due to a revised heat capacity for CdTe(c). The standard enthalpy and entropy of formation at 298.15 K from the gases are 2293262 J/mol and 2200.593 J/mol K, respectively. From the solid elements they are 2100270 and 24.5334.

Bismuth Doping of CdTe: The Effect of Spin–Orbit Coupling

“…The latter value is close to the experimental one of À1.04 eV. [28] The energy of bulk Cd has been found relaxing the 2-atom crystallographic unit cell, sampling the Brillouin zone with a 22 Â 22 Â 22 k-point grid. Similarly, the energy of bulk Te has been obtained relaxing the crystallographic 3-atom unit cell with the Brillouin zone sampled with a 9 Â 9 Â 9 k-point grid.…”

“…The CdTe heat of formation Δ H (CdTe) calculated with PBE was −0.78 eV, whereas HSE( ω ) + SOC gave a value of −1.19 eV. The latter value is close to the experimental one of −1.04 eV . The energy of bulk Cd has been found relaxing the 2‐atom crystallographic unit cell, sampling the Brillouin zone with a 22 × 22 × 22 k ‐point grid.…”

Study of Optimization Options for Second Generation Solar Cell Materials by Multilevel Modeling

“…2 (третья стр. обложки) видно, что переход от испарения к росту происходит неда-леко от положения термодинамического равновесия [6], показанного сплошной линией. Следовательно, эти результаты говорят о том, что предсказание кинетики роста пленки CdTe на основе первоприн-ципных данных может быть осуществлено в рамках такого подхода.…”