کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1674475 | 1008964 | 2008 | 5 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Ab-initio vibrational properties of transition metal chalcopyrite alloys determined as high-efficiency intermediate-band photovoltaic materials Ab-initio vibrational properties of transition metal chalcopyrite alloys determined as high-efficiency intermediate-band photovoltaic materials](/preview/png/1674475.png)
In this work, we present frozen phonon and linear response ab-initio research into the vibrational properties of the CuGaS2 chalcopyrite and transition metal substituted (CuGaS2)M alloys. These systems are potential candidates for developing a novel solar-cell material with enhanced optoelectronic properties based in the implementation of the intermediate-band concept. We have previously carried out ab-initio calculations of the electronic properties of these kinds of chalcopyrite metal alloys showing a narrow transition metal band isolated in the semiconductor band gap. The substitutes used in the present work are the 3d metal elements, Titanium and Chromium. For the theoretical calculations we use standard density functional theory at local density and generalized gradient approximation levels. We found that the optical phonon branches of the transition metal chalcopyrite, are very sensitive to the specific bonding geometry and small changes in the transition metal environment.
Journal: Thin Solid Films - Volume 516, Issue 20, 30 August 2008, Pages 7070–7074