First-Principles Investigations of Al/P Co-doping Effect on Disconnected Armchair Silicene Nanoribbon for Switching Device Applications

Silicon ◽  
2022 ◽  
Author(s):  
Saurabh Kharwar ◽  
Sangeeta Singh
Keyword(s):  
First Principles ◽  
Doping Effect ◽  
Switching Device ◽  
Co Doping ◽  
Device Applications

First-principles study on composition-dependent properties of quaternary InP1−x−yNxBiy alloys

2020 ◽  
Vol 34 (11) ◽  
pp. 2050111
Author(s):  
Yingjie Chen ◽  
Pengfei Zhu ◽  
Liyuan Wu ◽  
Xianchun Chen ◽  
Pengfei Lu
Keyword(s):  
First Principles ◽  
Orbit Splitting ◽  
Long Wavelength ◽  
Co Doping ◽  
Spin Orbit Splitting ◽  
Device Applications ◽  
Energy Formula ◽  
Band Absorption ◽  
Splitting Energy ◽  
Long Wavelength Infrared

The content of bismuth and nitrogen can strongly affect the physical properties of III–V semiconductors and have a decisive impact on their performance in applications. Using first-principles calculations, we systematically study the geometry, electronic and optical properties of [Formula: see text] aligned in special quasirandom structures (SQS). The incorporation of a small amount of N and Bi can effectively tune the band gap of pristine InP. For the same number of P atoms being substituted, co-doping mode reduced the bond length disparity and the corresponding formation energy was also smaller than that of only nitrogen doped. Since the bismuth doped increases spin-orbit splitting energy [Formula: see text], the Auger recombination and intervalence band absorption (IVBA) processes are found to be suppressed for quaternary [Formula: see text] (4.40 [Formula: see text]m), [Formula: see text] (12.04 [Formula: see text]m) and [Formula: see text] (9.12 [Formula: see text]m) alloys, which provides new feasibility in the future mid-wavelength infrared and long-wavelength infrared (MWIR/LWIR) device applications.

First-principles investigation of the effects of Ni and Y co-doped on destabilized MgH2

RSC Advances ◽  
2016 ◽  
Vol 6 (28) ◽  
pp. 23110-23116 ◽  
Author(s):  
Gaili Sun ◽  
Yuanyuan Li ◽  
Xinxin Zhao ◽  
Jianbao Wu ◽  
Lili Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Co Doping ◽  
Co Doped

The Ni and Y co-doping effect on the structural stabilities and dehydrogenation properties of destabilized MgH2 was studied by first-principles calculations.

First principles calculations of N:H co-doping effect on energy gap narrowing ofZnO

2010 ◽  
Vol 405 (24) ◽  
pp. 4948-4950 ◽  
Author(s):  
Genhua Ji ◽  
Zhengbin Gu ◽  
Minghui Lu ◽  
Jian Zhou ◽  
Shantao Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Energy Gap ◽  
Doping Effect ◽  
First Principles Calculations ◽  
Co Doping

First-principles investigation of N–Ag co-doping effect on electronic properties in p-type ZnO

2010 ◽  
Vol 19 (4) ◽  
pp. 047101 ◽  
Author(s):  
Zuo Chun-Ying ◽  
Wen Jing ◽  
Bai Yue-Lei
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Doping Effect ◽  
Co Doping ◽  
P Type

Interface coupling and charge doping in graphene on ferroelectric BiAlO3(0001) polar surfaces

2021 ◽  
Vol 23 (5) ◽  
pp. 3407-3416
Author(s):  
Jin Yuan ◽  
Jian-Qing Dai ◽  
Cheng Ke ◽  
Zi-Cheng Wei
Keyword(s):  
Dft Calculations ◽  
Hybrid System ◽  
First Principles ◽  
Doping Effect ◽  
Coupling Mechanism ◽  
Polarization Reversal ◽  
Interface Coupling ◽  
Polar Surfaces ◽  
Charge Doping

The interface coupling mechanism, charge doping effect, and effect of polarization reversal in the graphene/BiAlO3(0001) hybrid system are explored by first-principles DFT calculations.

Thermoelectric properties of tetragonal HfH2 under doping effect: First principles study

2021 ◽  
pp. 413001
Author(s):  
Maryam Rouzbehi ◽  
Ali Kazempour ◽  
Aliasghar Shokri ◽  
Leila Gholamzadeh
Keyword(s):  
Thermoelectric Properties ◽  
First Principles ◽  
Doping Effect ◽  
First Principles Study

Insights into the co-doping effect of Fe3+ and Zr4+ on the anti-K performance of CeTiOx catalyst for NH3-SCR reaction

2021 ◽  
pp. 125821
Author(s):  
Keke Kang ◽  
Xiaojiang Yao ◽  
Yike Huang ◽  
Jun Cao ◽  
Jing Rong ◽  
...  
Keyword(s):  
Doping Effect ◽  
Co Doping ◽  
Nh3 Scr

Effect of native defects and Co doping on ferromagnetism in HfO2: First-principles calculations

2010 ◽  
Vol 32 (7) ◽  
pp. 1298-1302 ◽  
Author(s):  
Chong Han ◽  
Shi-Shen Yan ◽  
Xue-Ling Lin ◽  
Shu-Jun Hu ◽  
Ming-Wen Zhao ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Native Defects ◽  
Co Doping

Doped graphenes as anodes with large capacity for lithium-ion batteries

2016 ◽  
Vol 4 (35) ◽  
pp. 13407-13413 ◽  
Author(s):  
Liujiang Zhou ◽  
Z. F. Hou ◽  
Bo Gao ◽  
Thomas Frauenheim
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Lithium Ion ◽  
Doping Effect ◽  
Chemical Doping ◽  
First Principles Calculations ◽  
Large Capacity ◽  
And Diffusion ◽  
Li Storage

To understand the chemical doping effect on the lithium (Li) storage of graphene, we have performed first-principles calculations to study the adsorption and diffusion of Li adatoms on boron (B)- and nitrogen (N)-doped graphenes, which include individual and paired B (and N) dopants in graphene.

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