Structural, Mechanical, Electronic, Chemical Bonding, and Optical Properties of Cubic Cu2O: First-Principles Calculations

被引：0

作者：

Mu, Zhuo ^{[1
]}

Jia, Huan-Yu ^{[1
]}

Liu, Qi-Jun ^{[1
]}

Liu, Zheng-Tang ^{[2
]}

Bai, Zhi-Xin ^{[1
]}

机构：

[1] Southwest Jiaotong Univ, Sch Phys Sci & Technol, Chengdu 610031, Peoples R China

[2] Northwestern Polytech Univ, State Key Lab Solidificat Proc, Xian 710072, Peoples R China

来源：

MOSCOW UNIVERSITY PHYSICS BULLETIN | 2024年 / 79卷 / 04期

关键词：

Mechanical properties; electronic structure; optical properties; cubic Cu2O; CUPROUS-OXIDE; ELASTIC-CONSTANTS; METAL-OXIDES; CUO; SUSCEPTIBILITY; HEAT;

D O I：

10.3103/S0027134924700656

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

First-principles calculations using the plane-wave ultrasoft pseudopotential technique havebeen performed to investigate structural parameters, mechanical, electronic, chemical bonding, and opticalproperties of cubic Cu2O. The optimized structure of cubic Cu2O is in good agreement with previous theo-retical and experimental work. The calculated independent elastic constants of cubic Cu2O are consistentwith previous results. The bulk, shear, and Young's modulus, Poisson coefficient, compressibility, Lam econstants, shear, longitudinal and average sound velocity, Debye temperature of cubic Cu(2)Oareobtainedusing Voigt-Reuss-Hill method and Debye-Gr uneisen model, which are consistent with previous results.Electronic structure and chemical bonding have been calculated and analyzed to describe the electronicproperties of cubic Cu2O Moreover, the complex dielectric function, refractive index, and extinctioncoefficient of cubic Cu2O are gained, which are consistent with previous results

引用

页码：507 / 515

页数：9

共 54 条

[1] First principles probes of electronic and optical behaviours of zinc doped cuprous oxide for catalysis applications [J].

Aloufi, A. A. ;

Barakat, F. ;

Alrebdi, T. ;

Alkallas, F. ;

Kushwaha, A. K. ;

AlQahtani, H. R. ;

Monir, M. El-Amine ;

Laref, A. .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2021, 150

[2]

Andrievskii A. I., 1967, Sov. Phys. J, V10, P67, DOI [10.1007/BF00843561, DOI 10.1007/BF00843561]

[3] OPTICAL PROPERTIES OF CUPROUS OXIDE IN ULTRA-VIOLET [J].

BALKANSKI, M ;

PETROFF, Y ;

TRIVICH, D .

SOLID STATE COMMUNICATIONS, 1967, 5 (01) :85-+

[4] STUDY OF PHONON DISPERSION-RELATIONS IN CUPROUS-OXIDE BY INELASTIC NEUTRON-SCATTERING [J].

BEG, MM ;

SHAPIRO, SM .

PHYSICAL REVIEW B, 1976, 13 (04) :1728-1734

[5] Electronic and optical properties of halogen (H = F, Cl, Br)-doped Cu2O by hybrid density functional simulations [J].

Benaissa, M. ;

Abdelkader, H. Si ;

Merad, G. .

OPTIK, 2020, 207

[6] First-principles calculations to investigate structural, electronic, elastic, optical and transport properties of halide double perovskites Cs2ABF6 (AB = BiAu, AgIr, CuBi, GaAu, InAs, InAg, InAu, InSb and InBi) for solar cells and renewable energy applications [J].

Berri, Saadi .

CHEMICAL PHYSICS LETTERS, 2023, 826

[7] Understanding CO2 conversion into hydrocarbons via a photoreductive process supported on the Cu2O(100), (110) and (111) surface facets: A first principles study [J].

Celaya, Christian A. ;

Delesma, Cornelio ;

Torres-Arellano, S. ;

Sebastian, P. J. ;

Muniz, Jesus .

FUEL, 2021, 306

[8]

Chen H. L., 2005, Advanced Inorganic Chemistry

[9] Quantum Chemical Studies of the Chemisorbed Selectivity of CO and NO on CuO and Cu2O(110) Surfaces [J].

Duan Yuhua ;

Zhang Kaiming ;

Fu Yilu .

ACTA PHYSICO-CHIMICA SINICA, 1995, 11 (05) :407-413

[10] Crystalline Phase Reduction of Cuprous Oxide (Cu2O) Nanoparticles Accompanied by a Morphology Change during Ethanol-Assisted Spray Pyrolysis [J].

Firmansyah, Dudi Adi ;

Kim, Taeil ;

Kim, Songkil ;

Sullivan, Kyle ;

Zachariah, Michael R. ;

Lee, Donggeun .

LANGMUIR, 2009, 25 (12) :7063-7071

← 1 2 3 4 5 6 →