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Structural and optoelectronic study of MgLiX₃ (X= Cl, Br, and I) halide perovskites: A DFT approach

Md. Shahazan Parves, S. Mahmud, Md. Tarekuzzaman, M. A. Rayhan, Md. Rasheduzzaman, Md. Zahid Hasan

AIP Advances 14, 105034 (2024)

https://doi.org/10.1063/5.0231837

Published: October 2024

View articletitled, Structural and optoelectronic study of MgLiX3 (X= Cl, Br, and I) halide perovskites: A DFT approach

Journal Articles

Efficient method for twist-averaged coupled cluster calculation of gap energy: Bulk study of stannic oxide

Maliheh Shaban Tameh, Wayne L. Gladfelter, Jason D. Goodpaster

AIP Advances 14, 095106 (2024)

https://doi.org/10.1063/5.0212542

Published: September 2024

View articletitled, Efficient method for twist-averaged coupled cluster calculation of gap energy: Bulk study of stannic oxide

Journal Articles

Life cycle thermodynamic analysis for photovoltaic modules: A comparative study

Omar H. AL-Zoubi, Turabi Ahmad M Y, Jamal K. Abbas, Ghassan Fadhil Smaisim, Sana Shahab, Anaheed Hussein Kareem, Morteza Arjomandi

AIP Advances 13, 125106 (2023)

https://doi.org/10.1063/5.0179190

Published: December 2023

View articletitled, Life cycle thermodynamic analysis for photovoltaic modules: A comparative study

Journal Articles

Unraveling the strain-induced and spin–orbit coupling effect of novel inorganic halide perovskites of Ca₃AsI₃ using DFT

Md. Ferdous Rahman, Md. Azizur Rahman, Md. Rasidul Islam, Avijit Ghosh, Md. Abul Bashar Shanto, Mithun Chowdhury, Md. Al Ijajul Islam, Md. Hafizur Rahman, M. Khalid Hossain, M. A. Islam

AIP Advances 13, 085329 (2023)

https://doi.org/10.1063/5.0156961

Published: August 2023

View articletitled, Unraveling the strain-induced and spin–orbit coupling effect of novel inorganic halide perovskites of Ca3AsI3 using DFT

Journal Articles

Tuning the bandgap of cubic and orthorhombic BaZrS₃ by substituting sulfur with selenium

Yousef M. Odeh, Said M. Azar, Anas Y. Al-Reyahi, Ahmad A. Mousa, Emad K. Jaradat, Nabil Al Aqtash

AIP Advances 13, 075118 (2023)

https://doi.org/10.1063/5.0156875

Published: July 2023

View articletitled, Tuning the bandgap of cubic and orthorhombic BaZrS3 by substituting sulfur with selenium

Journal Articles

Bandgap narrowing in zincblende III–V semiconductors: Finite-temperature full random-phase approximation and general analytical model

A. Schenk

AIP Advances 13, 070702 (2023)

https://doi.org/10.1063/5.0149190

Published: July 2023

View articletitled, Bandgap narrowing in zincblende III–V semiconductors: Finite-temperature full random-phase approximation and general analytical model

Journal Articles

Carbon nanotubes/polyaniline as hydrogen gas sensor: Optical bandgap, micro-morphology, and skin depth studies

Nastaran Bafandeh, Shahram Solaymani, Jamshid Sabbaghzadeh, Laya Dejam, Atefeh Ghaderi, Ștefan Țălu, Azizollah Shafiekhani, Amir Hossein Sari

AIP Advances 13, 035309 (2023)

https://doi.org/10.1063/5.0141597

Published: March 2023

View articletitled, Carbon nanotubes/polyaniline as hydrogen gas sensor: Optical bandgap, micro-morphology, and skin depth studies

Journal Articles

A first-principles investigation on the adsorption of octanal and nonanal molecules with decorated monolayer WS₂ as promising gas sensing platform

Aref Aasi, Sahar Ebrahimi Bajgani, Balaji Panchapakesan

AIP Advances 13, 025157 (2023)

https://doi.org/10.1063/5.0139950

Published: February 2023

View articletitled, A first-principles investigation on the adsorption of octanal and nonanal molecules with decorated monolayer WS2 as promising gas sensing platform

Includes: Supplementary data

Journal Articles

Structures and properties of nano-XNH₂ (X = C, Si, Ge, and Sn)

Shengqian Ma, Jingfang Tan, Xiaomei Wu

AIP Advances 13, 015113 (2023)

https://doi.org/10.1063/5.0127001

Published: January 2023

View articletitled, Structures and properties of nano-XNH2 (X = C, Si, Ge, and Sn)

Includes: Supplementary data

Journal Articles

Structural, vibrational, and electronic properties of γ-graphyne, γ-graphyne oxide, and boron nitride doped γ-graphyne: A DFT study

Mohammad Tanvir Ahmed, Shariful Islam, Farid Ahmed

AIP Advances 12, 125110 (2022)

https://doi.org/10.1063/5.0129855

Published: December 2022

View articletitled, Structural, vibrational, and electronic properties of γ-graphyne, γ-graphyne oxide, and boron nitride doped γ-graphyne: A DFT study

Journal Articles

Influence of isotope effect on radiation resistance of monocrystalline silicon

Yuehui Zhang, Jingbin Lu, Chengqian Li, Huan Qu, Xue Zhang, Zirui Situ, Xinrui Liu, Yumin Liu

AIP Advances 12, 115215 (2022)

https://doi.org/10.1063/5.0110096

Published: November 2022

View articletitled, Influence of isotope effect on radiation resistance of monocrystalline silicon

Journal Articles

Density functional theory study of different metal dopants influence on the structural and electronic properties of a tetragonal α-PbO

Fikadu Takele Geldasa, Mesfin Abayneh Kebede, Megersa Wodajo Shura, Fekadu Gashaw Hone

AIP Advances 12, 115302 (2022)

https://doi.org/10.1063/5.0121828

Published: November 2022

View articletitled, Density functional theory study of different metal dopants influence on the structural and electronic properties of a tetragonal α-PbO

Journal Articles

Building machine learning assisted phase diagrams: Three chemically relevant examples

Xabier Telleria-Allika, Jose M. Mercero, Xabier Lopez, Jon M. Matxain

AIP Advances 12, 075206 (2022)

https://doi.org/10.1063/5.0088784

Published: July 2022

View articletitled, Building machine learning assisted phase diagrams: Three chemically relevant examples

Journal Articles

Intercalation of metal–aluminum layered double hydroxides with anionic surfactants: Experimental and density functional theory studies

Emem David, Chinyere Ayi Anyama, Ayi A. Ayi, Hitler Louis, Charles O. Oseghale

AIP Advances 12, 045217 (2022)

https://doi.org/10.1063/5.0081639

Published: April 2022

View articletitled, Intercalation of metal–aluminum layered double hydroxides with anionic surfactants: Experimental and density functional theory studies

Journal Articles

Electronic properties and optical absorption of multi-layer phosphorene quantum rings

Feixia Liang, Botao Fu, Haiqing Xie, Qiang Wang

AIP Advances 12, 045303 (2022)

https://doi.org/10.1063/5.0086730

Published: April 2022

View articletitled, Electronic properties and optical absorption of multi-layer phosphorene quantum rings

Journal Articles

Doping-less tunnel field-effect transistors by compact Si drain frame/Si_0.6Ge_0.4-channel/Ge source

Byoung-Seok Lee, Min-Won Kim, Ji-Hun Kim, Sang-Dong Yoo, Tae-Hun Shim, Jin-Pyo Hong, Jea-Gun Park

AIP Advances 11, 045007 (2021)

https://doi.org/10.1063/5.0035370

Published: April 2021

View articletitled, Doping-less tunnel field-effect transistors by compact Si drain frame/Si0.6Ge0.4-channel/Ge source

Includes: Supplementary data

Journal Articles

Identification of DNA bases using nanopores created in finite-size nanoribbons from graphene, phosphorene, and silicene

Matthew B. Henry, Mukesh Tumbapo, Benjamin O. Tayo

AIP Advances 11, 035324 (2021)

https://doi.org/10.1063/5.0043000

Published: March 2021

View articletitled, Identification of DNA bases using nanopores created in finite-size nanoribbons from graphene, phosphorene, and silicene

Journal Articles

DFT based first principles study of novel combinations of perovskite‐type hydrides XGaH₃ (X = Rb, Cs, Fr) for hydrogen storage applications

R. M. Arif Khalil, Shafqat Hayat, Muhammad Iqbal Hussain, Anwar Manzoor Rana, Fayyaz Hussain

AIP Advances 11, 025032 (2021)

https://doi.org/10.1063/5.0037790

Published: February 2021

View articletitled, DFT based first principles study of novel combinations of perovskite‐type hydrides XGaH3 (X = Rb, Cs, Fr) for hydrogen storage applications

Journal Articles

Band alignment of β-(Al_xGa_1−x)₂O₃ alloys via atomic solid-state energy scale approach

Yuichi Ota

AIP Advances 10, 125321 (2020)

https://doi.org/10.1063/5.0031224

Published: December 2020

View articletitled, Band alignment of β-(AlxGa1−x)2O3 alloys via atomic solid-state energy scale approach

Includes: Supplementary data

Journal Articles

Floating GaN whispering gallery mode micro-ring lasing with Burstein–Moss effect

Gangyi Zhu, Ming Fang, Siqing He, Feifei Qin, Xuelin Yang, Yongjin Wang, Chunxiang Xu

AIP Advances 10, 105023 (2020)

https://doi.org/10.1063/5.0015222

Published: October 2020

View articletitled, Floating GaN whispering gallery mode micro-ring lasing with Burstein–Moss effect

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Structural and optoelectronic study of MgLiX₃ (X= Cl, Br, and I) halide perovskites: A DFT approach

Efficient method for twist-averaged coupled cluster calculation of gap energy: Bulk study of stannic oxide

Life cycle thermodynamic analysis for photovoltaic modules: A comparative study

Unraveling the strain-induced and spin–orbit coupling effect of novel inorganic halide perovskites of Ca₃AsI₃ using DFT

Tuning the bandgap of cubic and orthorhombic BaZrS₃ by substituting sulfur with selenium

Bandgap narrowing in zincblende III–V semiconductors: Finite-temperature full random-phase approximation and general analytical model

Carbon nanotubes/polyaniline as hydrogen gas sensor: Optical bandgap, micro-morphology, and skin depth studies

A first-principles investigation on the adsorption of octanal and nonanal molecules with decorated monolayer WS₂ as promising gas sensing platform

Structures and properties of nano-XNH₂ (X = C, Si, Ge, and Sn)

Structural, vibrational, and electronic properties of γ-graphyne, γ-graphyne oxide, and boron nitride doped γ-graphyne: A DFT study

Influence of isotope effect on radiation resistance of monocrystalline silicon

Density functional theory study of different metal dopants influence on the structural and electronic properties of a tetragonal α-PbO

Building machine learning assisted phase diagrams: Three chemically relevant examples

Intercalation of metal–aluminum layered double hydroxides with anionic surfactants: Experimental and density functional theory studies

Electronic properties and optical absorption of multi-layer phosphorene quantum rings

Doping-less tunnel field-effect transistors by compact Si drain frame/Si_0.6Ge_0.4-channel/Ge source

Identification of DNA bases using nanopores created in finite-size nanoribbons from graphene, phosphorene, and silicene

DFT based first principles study of novel combinations of perovskite‐type hydrides XGaH₃ (X = Rb, Cs, Fr) for hydrogen storage applications

Band alignment of β-(Al_xGa_1−x)₂O₃ alloys via atomic solid-state energy scale approach

Floating GaN whispering gallery mode micro-ring lasing with Burstein–Moss effect

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