scholarly journals Optical and electronic properties of doped p -type CuI: Explanation of transparent conductivity from first principles

2018 ◽  
Vol 2 (3) ◽  
Author(s):  
Yuwei Li ◽  
Jifeng Sun ◽  
David J. Singh
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Optical And Electronic Properties ◽  
P Type

scholarly journals Rich p -type-doping phenomena in boron-substituted silicene systems

2020 ◽  
Vol 7 (12) ◽  
pp. 200723
Author(s):  
Hai Duong Pham ◽  
Wu-Pei Su ◽  
Thi Dieu Hien Nguyen ◽  
Ngoc Thanh Thuy Tran ◽  
Ming-Fa Lin
Keyword(s):  
Charge Transfer ◽  
Fermi Level ◽  
Charge Density ◽  
Electronic Properties ◽  
First Principles ◽  
Chemical Environment ◽  
First Principles Calculations ◽  
Density Distributions ◽  
Essential Properties ◽  
P Type

The essential properties of monolayer silicene greatly enriched by boron substitutions are thoroughly explored through first-principles calculations. Delicate analyses are conducted on the highly non-uniform Moire superlattices, atom-dominated band structures, charge density distributions and atom- and orbital-decomposed van Hove singularities. The hybridized 2 p z –3 p z and [2s, 2 p x , 2 p y ]–[3s, 3 p x , 3 p y ] bondings, with orthogonal relations, are obtained from the developed theoretical framework. The red-shifted Fermi level and the modified Dirac cones/ π bands/ σ bands are clearly identified under various concentrations and configurations of boron-guest atoms. Our results demonstrate that the charge transfer leads to the non-uniform chemical environment that creates diverse electronic properties.

scholarly journals Prediction of 10-fold coordinated TiO2 and SiO2 structures at multimegabar pressures

2015 ◽  
Vol 112 (22) ◽  
pp. 6898-6901 ◽  
Author(s):  
Matthew J. Lyle ◽  
Chris J. Pickard ◽  
Richard J. Needs
Keyword(s):  
Phase Transition ◽  
Phase Transitions ◽  
Electronic Properties ◽  
First Principles ◽  
Pressure Range ◽  
Extrasolar Planets ◽  
Equations Of State ◽  
Space Group ◽  
P Type ◽  
Pressure Phase

We predict by first-principles methods a phase transition in TiO2 at 6.5 Mbar from the Fe2P-type polymorph to a ten-coordinated structure with space group I4/mmm. This is the first report, to our knowledge, of the pressure-induced phase transition to the I4/mmm structure among all dioxide compounds. The I4/mmm structure was found to be up to 3.3% denser across all pressures investigated. Significant differences were found in the electronic properties of the two structures, and the metallization of TiO2 was calculated to occur concomitantly with the phase transition to I4/mmm. The implications of our findings were extended to SiO2, and an analogous Fe2P-type to I4/mmm transition was found to occur at 10 TPa. This is consistent with the lower-pressure phase transitions of TiO2, which are well-established models for the phase transitions in other AX2 compounds, including SiO2. As in TiO2, the transition to I4/mmm corresponds to the metallization of SiO2. This transformation is in the pressure range reached in the interiors of recently discovered extrasolar planets and calls for a reformulation of the equations of state used to model them.

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.

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