CoAsS Kristalinin Bazı Fiziksel Özelliklerinin Basınç Altında İncelenmesi

Yıl 2021, Cilt: 26 Sayı: 2, 102 - 113, 31.08.2021

Ferhat Arslanbaş Emel Kilit Doğan

https://doi.org/10.53433/yyufbed.898639

Öz

CoAsS kristalinin temel durumdaki (P=0 GPa) ve 10, 20, 30 ve 40 GPa basınçları altındaki yapısal, elektronik, optik, elastik ve termodinamik özellikleri Yoğunluk Fonksiyoneli Teorisi ile Genelleştirilmiş Gradyent Yaklaşımı altında incelenmiştir. CoAsS kristali 1.06 eV luk doğrusal olmayan band aralığı ile yarıiletken bir karaktere sahiptir. CoAsS üzerindeki basınç artırıldığında kristal bant aralığı beklendiği gibi artmakta ancak yüksek basıncın neden olduğu yapısal deformasyon nedeniyle 40 GPa değerinden itibaren bant aralığı düşme eğilimindedir. Elektronik bant yapısının grafikleri, durum yoğunluğu, optik ve termodinamik özellikler için tüm grafikler, tüm basınç değerleri ile çizilip, kolay bir karşılaştırma sağlamak için tek bir figürde verilmiştir. Basıncın CoAsS kristali üzerindeki etkisini göstermek için elastik özellikler de verilmiştir. Kübik CoAsS mineralinin kırılgan olduğu bulunmuştur.

Anahtar Kelimeler

CoAsS, Elastik özellikler, Optik özellikler, Termodinamik özellikler

Investigation of Some Physical Properties of CoAsS Crystal Under Pressure

Öz

Density functional theory (DFT) within the generalized gradient approximation (GGA) was used to inquire the structural, electronic, optical, elastic and thermodynamic properties of CoAsS crystal for the ground state (P=0 GPa) and for some pressure values such as 10, 20, 30, 40 and 50 GPa. CoAsS crystal has a semiconductor character with 1.06 eV indirect band gap. By increasing the pressure on CoAsS crystal band gap values were increasing as expected but by 40 GPa band gap value intented to decrease because of the structural deformation caused by the high pressure. The graphs of electronic band structure, density of states, and the all graphs for optic and thermodynamic properties were plotted with all pressure values and given in one figure to provide an easy comparison. Elastic properties were also given to show the effect of pressure on CoAsS crystal. It was noticed that cubic CoAsS mineral was fragile.

Anahtar Kelimeler

CoAsS, Elastic properties, Optical properties, Thermodynamical properties

Kaynakça

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