Valence-band electronic structure and main optical properties of Cu2HgGeTe4: Theoretical simulation within a DFT framework and experimental XPS study

被引：23

作者：

Gabrelian, B. V. ^{[1
]}

Lavrentyev, A. A. ^{[2
]}

Vu, Tuan V. ^{[3
,4
]}

Kalmykova, K. F. ^{[2
]}

Ananchenko, L. N. ^{[2
]}

Tkach, V. A. ^{[5
]}

Parasyuk, O. V. ^{[6
]}

Khyzhun, Y. ^{[5
]}

机构：

[1] Don State Tech Univ, Dept Computat Tech & Automated Syst Software, 1 Gagarin Sq, Rostov Na Donu 344010, Russia

[2] Don State Tech Univ, Dept Elect Engn & Elect, 1 Gagarin Sq, Rostov Na Donu 344010, Russia

[3] Ton Duc Thang Univ, Inst Computat Sci, Div Computat Phys, Ho Chi Minh City, Vietnam

[4] Ton Duc Thang Univ, Fac Elect & Elect Engn, Ho Chi Minh City, Vietnam

[5] Natl Acad Sci Ukraine, Frantsevych Inst Problems Mat Sci, 3 Krzhyzhanivsky St, UA-03142 Kiev, Ukraine

[6] Lesya Ukrainka Eastern European Natl Univ, Dept Inorgan & Phys Chem, 13 Voli Ave, UA-43025 Lutsk, Ukraine

来源：

MATERIALS TODAY COMMUNICATIONS | 2020年 / 23卷

关键词：

First principles calculations; Optical materials; Electronic band structure; Semiconductors; Optical properties; X-RAY SPECTROSCOPY; SINGLE-CRYSTAL; CU2ZNGEX4; X; CU2CDGESE4; SEMICONDUCTORS; NANOCRYSTALS; GAS; SE; SN;

D O I：

10.1016/j.mtcomm.2019.100828

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Comprehensive study from an experimental and theoretical viewpoint on the electronic structure and optical properties is made for quaternary telluride Cu2HgGeTe4. In particular, XPS spectra both core-level and within the valence band range, have been derived for Cu2HgGeTe4 alloy. In addition, calculations of density of states (DOS) have been performed for the quaternary telluride within a density functional theory (DFT) framework and using exchange correlation potential in the form of modified Becke-Johnson (mBJ) functional and considering, in addition, Hubbard correction parameter U and the effect of spin-orbit (SO) coupling (mBJ + SO + U method). The mBJ + SO + U DFT calculations yield an excellent fit of total DOS curve to the XPS spectrum measured within the valence band range of the Cu2HgGeTe4 alloy. Contributions to the valence band and conduction band regions from different electronic states of atoms composing Cu2HgGeTe4 are discussed in detail in the present work and the main optical constants are calculated revealing a prospective of application of this compound in optoelectronic devices.

引用

页数：8

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