scholarly journals First-Principles Calculations of Stable Geometric Configuration and Thermodynamic Parameters of Cadmium Sulfide Thin-Film Condensates

2021 ◽  
Vol 22 (3) ◽  
pp. 568-576
Author(s):  
Z. Oleksyn ◽  
B. Naidych ◽  
O. Chernikova ◽  
L. Glowa ◽  
Y. Ogorodnik ◽  
...  
Keyword(s):  
Thin Film ◽  
Gibbs Energy ◽  
Cadmium Sulfide ◽  
Thermodynamic Parameters ◽  
First Principles ◽  
Formation Energy ◽  
Constant Pressure ◽  
First Principles Calculations ◽  
Temperature Dependences ◽  
Specific Heat Capacities

Thin-film CdS layers obtained by the open evaporation method in vacuum are considered and cluster models for calculation of crystal, band structure and thermodynamic parameters are proposed. The thermodynamic parameters of the formation energy ΔE, enthalpy of formation ΔH, Gibbs energy ΔG, entropy ΔS and specific heat capacities at constant pressure and volume for cubic and hexagonal crystallographic modifications are determined. The stable crystal structure for cadmium sulfide was determined from the analysis of Gibbs energy temperature dependences for the sphalerite and wurtzine phases.

scholarly journals First principles calculations of the thermodynamic stability of Ba, Zr, and O vacancies in BaZrO3

RSC Advances ◽  
2019 ◽  
Vol 9 (59) ◽  
pp. 34158-34165 ◽  
Author(s):  
N. Raja ◽  
D. Murali ◽  
S. V. M. Satyanarayana ◽  
M. Posselt
Keyword(s):  
Temperature Dependence ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Formation Energy ◽  
First Principles Calculations ◽  
Reservoir Conditions ◽  
Charge States ◽  
Atomic Reservoir

The temperature dependence of the free formation energy of Ba, Zr and O vacancies in BaZrO3 is investigated for all possible charge states and atomic reservoir conditions.

Energetics and kinetics of Cu atoms and clusters on the Si(111)-7 × 7 surface: first-principles calculations

2016 ◽  
Vol 18 (27) ◽  
pp. 18549-18554 ◽  
Author(s):  
Xiao-Yan Ren ◽  
Chun-Yao Niu ◽  
Wei-Guang Chen ◽  
Ming-Sheng Tang ◽  
Jun-Hyung Cho
Keyword(s):  
Thin Film ◽  
Crystal Growth ◽  
First Principles ◽  
Self Assembly ◽  
Catalytic Reactions ◽  
Semiconductor Surface ◽  
First Principles Calculations ◽  
Metal Atoms ◽  
Thin Film Epitaxy ◽  
Kinetics Of

Exploring the properties of noble metal atoms and nano- or subnano-clusters on the semiconductor surface is of great importance in many surface catalytic reactions, self-assembly processes, crystal growth, and thin film epitaxy.

scholarly journals The role of the VZn–NO–H complex in the p-type conductivity in ZnO

2015 ◽  
Vol 17 (7) ◽  
pp. 5485-5489 ◽  
Author(s):  
M. N. Amini ◽  
R. Saniz ◽  
D. Lamoen ◽  
B. Partoens
Keyword(s):  
First Principles ◽  
Formation Energy ◽  
First Principles Calculations ◽  
Deep Acceptor ◽  
Type Conductivity ◽  
Acceptor Complex ◽  
Hole Level ◽  
P Type

With the help of first-principles calculations, we investigate the VZn–NO–H acceptor complex in ZnO. We find that H plays an important role, because it lowers the formation energy of the complex with respect to VZn–NO, a complex known to exhibit p-type behavior. However, this additional H atom also occupies the hole level of VZn–NO making the VZn–NO–H complex a deep acceptor.

scholarly journals Low-Resistivity p-Type Doping in Wurtzite ZnS Using Codoping Method

2013 ◽  
Vol 2013 ◽  
pp. 1-4 ◽  
Author(s):  
Deng-Feng Li ◽  
Min Luo ◽  
Bo-Lin Li ◽  
Cheng-Bing Wu ◽  
Bo Deng ◽  
...  
Keyword(s):  
Carrier Concentration ◽  
First Principles ◽  
Ionization Energy ◽  
Formation Energy ◽  
First Principles Calculations ◽  
High Carrier Concentration ◽  
Low Resistivity ◽  
High Carrier ◽  
P Type ◽  
Codoping Method

By using first principles calculations, we propose a codoping method of using acceptors and donors simultaneously to realize low-resistivity and high carrier concentration p-type ZnS with wurtzite structure. The ionization energy of singleNScan be lowered by introducing theIIIZn-NS(III = Al, Ga, In) passivation system. Codoping method in ZnS (2N, III) has lower formation energy comparing with single doping of N since III elements act as reactive codopants.

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