scholarly journals N-, B-, P-, Al-, As-, and Ga-graphdiyne/graphyne lattices: first-principles investigation of mechanical, optical and electronic properties

2019 ◽  
Vol 7 (10) ◽  
pp. 3025-3036 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Mohamed E. Madjet ◽  
Tanveer Hussain ◽  
Xiaoying Zhuang ◽  
...  
Keyword(s):  
Thermal Stability ◽  
Electronic Properties ◽  
First Principles ◽  
Optical Characteristics ◽  
Optical And Electronic Properties

We predicted novel N-, B-, P-, Al-, As-, Ga-graphdiyne/graphyne 2D lattices and explored their mechanical, thermal stability, electronic and optical characteristics.

scholarly journals Borophene hydride: a stiff 2D material with high thermal conductivity and attractive optical and electronic properties

Nanoscale ◽  
2018 ◽  
Vol 10 (8) ◽  
pp. 3759-3768 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Meysam Makaremi ◽  
Masoud Shahrokhi ◽  
Mostafa Raeisi ◽  
Chandra Veer Singh ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Thermal Conductivity ◽  
Electronic Properties ◽  
First Principles ◽  
High Thermal Conductivity ◽  
2D Material ◽  
Optical Responses ◽  
Optical And Electronic Properties

Mechanical properties, thermal conductivity, electronic and optical responses of borophene hydride, a newly synthesized 2D material are explored using the first-principles simulations.

Electronic and optical properties of AlN under pressure: DFT calculations

2017 ◽  
Vol 31 (02) ◽  
pp. 1650255
Author(s):  
Sahar Javaheri ◽  
Arash Boochani ◽  
Manuchehr Babaeipour ◽  
Sirvan Naderi
Keyword(s):  
Optical Properties ◽  
Electronic Properties ◽  
Dielectric Function ◽  
First Principles ◽  
Density Functional ◽  
Functional Theory ◽  
Zinc Blende ◽  
Rocksalt Phase ◽  
Optical And Electronic Properties ◽  
Theoretical Results

Structural, elastic, optical, and electronic properties of wurtzite (WZ), zinc-blende (ZB), and rocksalt (RS) structures of AlN are investigated using the first-principles method and within the framework of density functional theory (DFT). Lattice parameters, bulk modulus, shear modulus, Young’s modulus, and elastic constants are calculated at zero pressure and compared with other experimental and theoretical results. The wurtzite and zinc-blende structures have a transition to rocksalt phase at the pressures of 12.7 GPa and 14 GPa, respectively. The electronic properties are calculated using both GGA and EV-GGA approximations; the obtained results by EV-GGA approximation are in much better agreement with the available experimental data. The RS phase has the largest bandgap with an amount of 4.98 eV; by increasing pressure, this amount is also increased. The optical properties like dielectric function, energy loss function, refractive index, and extinction coefficient are calculated under pressure using GGA approximation. Inter-band transitions are investigated using the peaks of imaginary part of the dielectric function and these transitions mainly occur from N-2[Formula: see text] to Al-3[Formula: see text] levels. The results show that the RS structure has more different properties than the WZ and ZB structures.

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