p-CuO/n-ZnO Heterojunction Structure for the Selective Detection of Hydrogen Sulphide and Sulphur Dioxide Gases: A Theoretical Approach

被引：10

作者：

Albargi, Hasan ^{[1
,2
]}

Ammar, Hussein Y. ^{[2
,3
]}

Badran, Heba M. ^{[2
,3
]}

Algadi, Hassan ^{[1
,4
]}

Umar, Ahmad ^{[1
,5
]}

机构：

[1] Najran Univ, Promising Ctr Sensors & Elect Devices PCSED, Najran 11001, Saudi Arabia

[2] Najran Univ, Fac Sci & Arts, Dept Phys, Najran 11001, Saudi Arabia

[3] Ain Shams Univ, Fac Educ, Phys Dept, Cairo 11566, Egypt

[4] Najran Univ, Dept Elect Engn, Najran 11001, Saudi Arabia

[5] Najran Univ, Fac Sci & Arts, Dept Chem, Najran 11001, Saudi Arabia

来源：

COATINGS | 2021年 / 11卷 / 10期

关键词：

CuO/ZnO heterostructure; gas sensors; H2S gas; SO2; gas; DFT; SENSOR DEVICE; ELECTROCHEMICAL SENSOR; DETECTION PERFORMANCE; ADSORPTION; SURFACE; TEMPERATURE; CHEMISTRY; CATALYST; LASERS; DFT;

D O I：

10.3390/coatings11101200

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

DFT calculations at the B3LYP/LanL2DZ level of theory were utilized to investigate the adsorption of H2S and SO2 gases on the electronic properties of CuO-ZnO heterojunction structures. The results were demonstrated from the standpoint of adsorption energies (E-ads), the density of states (DOS), and NBO atomic charges. The obtained values of the adsorption energies indicated the chemisorption of the investigated gases on CuO-ZnO heterojunction. The adsorption of H2S and SO2 gases reduced the HOMO-LUMO gap in the Cu2Zn10O12 cluster by 4.98% and 43.02%, respectively. This reveals that the Cu2Zn10O12 cluster is more sensitive to the H2S gas than the SO2 gas. The E-ads values for SO2 and H2S were -2.64 and -1.58 eV, respectively. Therefore, the Cu2Zn10O12 cluster exhibits a higher and faster response-recovery time to H2S than SO2. Accordingly, our results revealed that CuO-ZnO heterojunction structures are promising candidates for H2S- and SO2-sensing applications.

引用

页数：13

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