A theoretical study of Ti–MoSe2 as a noninvasive type-1 diabetes diagnosis material for detecting acetone from exhaled breath

Gao，Chenshan1; Liu，Xu2; Yang，Huiru1; Zhou，Quan1; Zhang，Yingying5; Yang，Anli4; Ye，Huaiyu3,4; Liu，Yufei1; Zhang，Lei3; Zhang，Guoqi2,4

2020

10.1016/j.vacuum.2020.109729

VACUUM   影响因子和分区

0042-207X

As the concentration of acetone (CHO) in exhaled gas of diabetics is significantly higher than that of healthy people. Here, the sensing performance of X doped MoSe (X–MoSe, X = Ti, Ni and Cu) for acetone is studied theoretically. It is found that Ti–MoSe shows absolute advantages in both adsorption energy and charge transfer. Additionally, the changes of bandgap for CHO/Ti–MoSe in the adsorption process are the largest in all adsorption systems, indicating it will produce the largest electrical signal that can be detected. Besides, the co-adsorption system (consisting of CHO, HO, CO, N and O) will be more stable after O is removed and the adsorption site occupied by acetone restricts the contact of other disturbing gases with Ti–MoSe. Importantly, comparing with the reported acetone sensing materials ((110) face of SnO, (MgO)-graphene and oxygen-plasma-treated ZnO (ZnO–O)), Ti–MoSe demonstrates its superiority in terms of the absolute value of charge transfer (0.37 e) and adsorption energy (2.42 eV). All these results show that Ti–MoSe is expected to become the reliable sensing material for acetone and has enormous potential for the application in noninvasive and rapid detection of type-1 diabetes.

Acetone Diabetes Theoretically Ti–MoSe2

SCI ; EI

英语

通讯

Key-Area Research and Development Program of GuangDong Province[2019B010131001]

Materials Science ; Physics

Materials Science, Multidisciplinary ; Physics, Applied

WOS:000582757100049

PERGAMON-ELSEVIER SCIENCE LTD

20203809185241

Charge transfer ; Zinc oxide ; Adsorption ; II-VI semiconductors ; Magnesia ; Selenium compounds

Semiconducting Materials:712.1 ; Chemical Reactions:802.2 ; Chemical Operations:802.3 ; Organic Compounds:804.1 ; Inorganic Compounds:804.2

MATERIALS SCIENCE

2-s2.0-85090740381

Scopus

1.The Key Laboratory of Optoelectronic Technology &Systems,Education Ministry of China,Chongqing University and College of Optoelectronic Engineering,Chongqing University,Chongqing,400044,China
2.Electronic Components,Technology and Materials,Delft University of Technology,Delft,2628 CD,Netherlands
3.School of Microelectronics,Southern University of Science and Technology,Shenzhen,518055,China
4.Shenzhen Institute of Wide-Bandgap Semiconductors,Shenzhen,No.1088, Xueyuan Rd, Xili, Nanshan District,China
5.Theoretical Chemistry,Department of Chemistry and Food Chemistry,Dresden,TU Dresden,01069,Germany

Gao，Chenshan,Liu，Xu,Yang，Huiru,等. A theoretical study of Ti–MoSe2 as a noninvasive type-1 diabetes diagnosis material for detecting acetone from exhaled breath[J]. VACUUM,2020,182.

Gao，Chenshan.,Liu，Xu.,Yang，Huiru.,Zhou，Quan.,Zhang，Yingying.,...&Zhang，Guoqi.(2020).A theoretical study of Ti–MoSe2 as a noninvasive type-1 diabetes diagnosis material for detecting acetone from exhaled breath.VACUUM,182.

Gao，Chenshan,et al."A theoretical study of Ti–MoSe2 as a noninvasive type-1 diabetes diagnosis material for detecting acetone from exhaled breath".VACUUM 182(2020).