Quaternary Cu 2 HgGeSe 4 selenide: Its electronic and optical properties as elucidated from TB-mBJ band -structure calculations and XPS and XES measurements

被引：16

作者：

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

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

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

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

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

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

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

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

Khyzhun, O. 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 Krzhyshanivsky 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：

CHEMICAL PHYSICS | 2020年 / 536卷

关键词：

X-RAY SPECTROSCOPY; THIN-FILMS; DFT CALCULATIONS; SINGLE-CRYSTAL; SULFURIZATION; CU2CDGESE4; GAP; GGA;

D O I：

10.1016/j.chemphys.2020.110821

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report on band-structure calculations, within a density functional theory (DFT), of total and projected densities of states as well as experimental investigation of the electronic structure of Cu2HgGeSe4 using X-ray photoelectron spectroscopy (XPS) method. The present DFT calculations bring an excellent correspondence of the total density of states curve to the experimental XPS spectrum of valence electrons employing in the calculations modified Becke-Johnson (mBJ) functional in the type of Tran and Blaha (TB-mBJ) for exchange–correlation (XC) potential and, in addition, the spin–orbit coupling (SOC) effect and Hubbard correction parameter U (TB-mBJ + SOC + U technique). The basic optical constants are calculated within the TB-mBJ + SOC + U technique and they reveal a big perspective of using the Cu2HgGeSe4 compound in optoelectronic appliances. © 2020 Elsevier B.V.

引用

页数：9