Electronics structure and optical properties of Mg(BiO2)4 and Mg (Bi0.91Ge0.083O2)4: A first principle approach

Md. Tawhidul ISLAM; Ajoy KUMER; Debashis HOWLADER; Kamal Bikash CHAKMA; Unesco CHAKMA

doi:https://doi.org/10.33435/tcandtc.674902

Makale detayları

Electronics structure and optical properties of Mg(BiO2)4 and Mg (Bi0.91Ge0.083O2)4: A first principle approach

Yazarlar:

Md. Tawhidul ISLAM | Ajoy KUMER | Debashis HOWLADER | Kamal Bikash CHAKMA | Unesco CHAKMA

Yayıncı:

Koray SAYIN

Ana Başlıklar:

Kimya mühendisliği

Dergi:

Turkish Computational and Theoretical Chemistry 2020 Vol.4 Issue 1, pp.24-31

Belge Tipi:

Makale

Yayın Tarihi:

6/2020

Belge Dili:

İngilizce

Document ID (Org No.):

2000628423

Sıklık:

Üç Yıllık

eISSN:

2602-3237

pISSN:

2587-1722

DOI:

https://doi.org/10.33435/tcandtc.674902

Özet:

 

The new compounds, Mg(BiO2)4 was synthesized and structurally characterized semiconductor. Due to theoretical investigation for both of Mg(BiO2)4 and Mg(Bi0.91Ge0.083O2)4, computational tools were used. To calculated the electronic band structures, the total density of state, the partial density of state, and optical properties were used Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhoff (PBE0) using ﬁrst principle method for Mg(BiO2)4. The band gap was recorded 0.545 eV which is supported for good semiconductor. The density of states was simulated for evaluating the nature of 3s, 3p for Mg, 6s 6p, 4d, and 2s, 2p for O atoms. Furthermore, the optical properties including absorption, reflection, refractive index, conductivity, dielectric function, and loss function were simulated which can account for the superior absorption of the visible light. The key point of this research to determine the activity of Ge doped by 11.0%, whereas the band gap, density of state, and optical properties were affected. Analysis of the band gap and optical properties of both of Mg (BiO2)4 and  Mg(Bi0.91Ge0.083O2)4, the Ge doped shows the high conductivity than undoped.

Makale detayları

Electronics structure and optical properties of Mg(BiO2)4 and Mg (Bi0.91Ge0.083O2)4: A first principle approach

Yazarlar: Md. Tawhidul ISLAM | Ajoy KUMER | Debashis HOWLADER | Kamal Bikash CHAKMA | Unesco CHAKMA

Yayıncı: Koray SAYIN

Ana Başlıklar: Kimya mühendisliği

Dergi: Turkish Computational and Theoretical Chemistry 2020 Vol.4 Issue 1, pp.24-31

Belge Tipi: Makale

Yayın Tarihi: 6/2020

Belge Dili: İngilizce

Document ID (Org No.): 2000628423

Sıklık: Üç Yıllık

eISSN: 2602-3237

pISSN: 2587-1722

DOI: https://doi.org/10.33435/tcandtc.674902

Sayı

Yazarlar:

Md. Tawhidul ISLAM | Ajoy KUMER | Debashis HOWLADER | Kamal Bikash CHAKMA | Unesco CHAKMA

Yayıncı:

Koray SAYIN

Ana Başlıklar:

Kimya mühendisliği

Dergi:

Turkish Computational and Theoretical Chemistry 2020 Vol.4 Issue 1, pp.24-31

Belge Tipi:

Makale

Yayın Tarihi:

6/2020

Belge Dili:

İngilizce

Document ID (Org No.):

2000628423

Sıklık:

Üç Yıllık

eISSN:

2602-3237

pISSN:

2587-1722

DOI:

https://doi.org/10.33435/tcandtc.674902