Pressure modulates the phase stability and physical properties of zinc nitride iodine

RSC Advances ◽  
2015 ◽  
Vol 5 (96) ◽  
pp. 78754-78759 ◽  
Author(s):  
Xiaofeng Li ◽  
Lin Xue ◽  
Lijuan Tang ◽  
Ziyu Hu
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Physical Properties ◽  
Density Function ◽  
Phase Stability ◽  
Chemical Bonding ◽  
Metal Nitride ◽  
Electronic And Optical Properties ◽  
Zinc Nitride ◽  
Bonding Characteristics

To explore new stable phases in metal nitride halides, the structural, electronic and optical properties, and chemical bonding characteristics of Zn2NI under pressure were studied on the basis of crystal structure predicting evolution and density function calculations.

The binary gallide Eu5Ga9 – crystal structure, chemical bonding and physical properties

2003 ◽  
Vol 176 (2) ◽  
pp. 567-574 ◽  
Author(s):  
Yuri Grin ◽  
Walter Schnelle ◽  
Raul Cardoso Gil ◽  
Olga Sichevich ◽  
Ralf Müllmann ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Physical Properties ◽  
Chemical Bonding

Crystal structure, chemical bonding, and physical properties of layered AIrSn2 (A = Sr and Ba)

2019 ◽  
Vol 54 (16) ◽  
pp. 11127-11133
Author(s):  
Madalynn Marshall ◽  
Lingyi Xing ◽  
Zuzanna Sobczak ◽  
Joanna Blawat ◽  
Tomasz Klimczuk ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Physical Properties ◽  
Chemical Bonding

scholarly journals Computational prediction of structural, electronic, and optical properties and phase stability of double perovskites K2SnX6 (X = I, Br, Cl)

RSC Advances ◽  
2020 ◽  
Vol 10 (1) ◽  
pp. 201-209 ◽  
Author(s):  
Un-Gi Jong ◽  
Chol-Jun Yu ◽  
Yun-Hyok Kye
Keyword(s):  
Optical Properties ◽  
Phase Stability ◽  
Computational Prediction ◽  
Double Perovskites ◽  
Band Structures ◽  
Electronic And Optical Properties

HSE + SOC were used to calculate the band structures of the cubic, tetragonal, and monoclinic phases of the double perovskites K2SnX6 (X = I, Br, Cl).

Bandgap engineering and manipulating electronic and optical properties of ZnO nanowires by uniaxial strain

Nanoscale ◽  
2014 ◽  
Vol 6 (9) ◽  
pp. 4936-4941 ◽  
Author(s):  
Rui-wen Shao ◽  
Kun Zheng ◽  
Bin Wei ◽  
Yue-fei Zhang ◽  
Yu-jie Li ◽  
...  
Keyword(s):  
Optical Properties ◽  
Physical Properties ◽  
Zno Nanowires ◽  
Uniaxial Strain ◽  
Bandgap Engineering ◽  
Electronic And Optical Properties

Bandgap engineering is a common practice for tuning semiconductors for desired physical properties.

Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole

2016 ◽  
Vol 72 (4) ◽  
pp. 562-570 ◽  
Author(s):  
Farren Curtis ◽  
Xiaopeng Wang ◽  
Noa Marom
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Structure Prediction ◽  
Density Functional ◽  
Crystal Packing ◽  
Crystal Structure Prediction ◽  
Dispersion Interactions ◽  
Blind Test ◽  
Electronic And Optical Properties ◽  
Inclusive Density

We present an analysis of putative structures of tricyano-1,4-dithiino[c]-isothiazole (TCS3), generated within the sixth crystal structure prediction blind test. Typical packing motifs are identified and characterized in terms of distinct patterns of close contacts and regions of electrostatic and dispersion interactions. We find that different dispersion-inclusive density functional theory (DFT) methods systematically favor specific packing motifs, which may affect the outcome of crystal structure prediction efforts. The effect of crystal packing on the electronic and optical properties of TCS3 is investigated using many-body perturbation theory within theGWapproximation and the Bethe–Salpeter equation (BSE). We find that a structure withPna21symmetry and a bilayer packing motif exhibits intermolecular bonding patterns reminiscent of π–π stacking and has markedly different electronic and optical properties than the experimentally observedP21/nstructure with a cyclic dimer motif, including a narrower band gap, enhanced band dispersion and broader optical absorption. ThePna21bilayer structure is close in energy to the observed structure and may be feasible to grow.

Sign in / Sign up

Export Citation Format

Share Document