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.
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页数：13
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