کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5006228 1461390 2017 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Specific features investigation of the AE2ZnN2 (AE=Ca, Sr, Ba) compounds from indirect to direct band gap: DFT study
موضوعات مرتبط
مهندسی و علوم پایه سایر رشته های مهندسی مهندسی برق و الکترونیک
پیش نمایش صفحه اول مقاله
Specific features investigation of the AE2ZnN2 (AE=Ca, Sr, Ba) compounds from indirect to direct band gap: DFT study
چکیده انگلیسی
First principles calculations are performed to investigate the structural, electronic, optical and transport properties of the ternary semiconducting compounds AE2ZnN2 (AE=Ca, Sr, Ba) in the tetragonal crystal phase by using a modern and highly accurate full potential linearized augmented plane wave method. In the tetragonal ternary nitrides AE2ZnN2, Zn has a unusual linear coordination with nitrogen (N-Zn-N) along the c-axis. The band gap values for the AE2ZnN2 compounds are calculated with the modified Becke-Johnson (mBJ) approximation. The band gap calculation suggests that these materials are extremely attractive for excellent thermoelectric performance. Subsequently, semi-classic Boltzmann transport theory has been utilized to calculate the thermoelectric properties of the AE2ZnN2 (AE=Ca, Sr, Ba) compounds. The band gap of these compounds varies by replacing the cation AE and the band gap dependent optical parameters are predicted for experimental perspectives. In addition, the optical response suggests that the AE2ZnN2 materials are useful for optoelectronic devices. Furthermore, the figures of merit, thermo power, power factor, electrical and thermal conductivity are calculated for each compound.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Materials Science in Semiconductor Processing - Volume 57, January 2017, Pages 116-123
نویسندگان
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