Temperature dependence of the energy band gap of CuSi₂P₃ semiconductor using PSOPW method

Theoretical formalism based on the orthogonalized plane wave method supplemented by a potential scaling scheme was used to predict the temperature dependence of energy gap of CuSi₂P₃ semiconductor. A computer code in Pascal was used to perform the variation of fundamental energy gap with temperature in the range of 150 K to 800 K. The dependence of energy gap on temperature for lattice dilation contribution, lattice vibration contribution and total temperature effect were performed separately. The results revealed that, as temperature increases, the top of the valence band and the bottom of the conduction band increase, while the energy band gap decreases. Generally, at low temperatures, the energy gap varies slowly and exhibits a nonlinear dependence and approaches linearity as temperature increases. The calculated energy gap of CuSi₂P₃ at T = 300 K is 0.4155 eV. The temperature coefficients in the linear region due to lattice dilation contribution, lattice vibration contribution and total temperature effect were calculated as –1.101 × 10⁻⁵ eV/K, –1.637 × 10⁻⁴ eV/K and –1.7523 × 10⁻⁴ eV/K, respectively. Also, the ratio of temperature coefficient of the energy gap due to LV contribution to its value and LD contribution in the linear region is equal to 14.868. That ratio is compared to those of CuGe₂P₃ and III-V compounds, where those of the latter show a systematic change with E_g. Moreover, the E_g of all the compounds shows a quadratic dependence on the inverse of mean bond length.