Two-Dimensional Janus Transition Metal Oxides and Chalcogenides: Multifunctional Properties for Photocatalysts, Electronics, and Energy Conversion

Chen, Wenzhou1; Hou, Xianhua2; Shi, Xingqiang3; Pan, Hui1

2018-10-17

10.1021/acsami.8b13248

ACS Applied Materials & Interfaces   影响因子和分区

1944-8244

1944-8252

The fast development of high-performance devices for diverse applications requires nanoscale materials with multifunctional properties, motivating theoretical exploration into novel two-dimensional (2D) materials. In this work, we propose a new family of 2D nanomaterials, Janus transition metal oxides and chalcogenides MXY (M = Ti, Zr, or Hf; X = S or Se; Y = 0 or S; X not equal Y) monolayers, for their versatile applications. We find that the Janus MXY monolayers are semiconductors with a wide range of band gaps ranging from 0.739 to 2.884 eV. We show that TiSO, ZrSO, and HfSO monolayers are promising candidates for photocatalysis because of their suitable band gaps and optimal redox potentials for water splitting, and ZrSeS and HfSeS monolayers are suitable candidates for nanoscale electronics because of their high carrier mobility. We further show that TiSO, ZrSO, and ZrSeO monolayers possess large piezoelectric properties because of the broken inversion symmetry stemmed from the different atomic sizes and electronegativities of the X and Y elements, which are better or comparable to other 2D and bulk piezoelectric materials. Our study demonstrates that the 2D Janus MXYs may find versatile applications into photocatalysts, electronics, sensors, and energy harvesting/conversion.

Janus transition metal oxides and chalcogenides photocatalysts piezoelectricity electronics first-principles calculations

SCI ; EI

英语

通讯

Shenzhen Fundamental Research Foundation[JCYJ20170817105007999]

Science & Technology - Other Topics ; Materials Science

Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000447954600050

AMER CHEMICAL SOC

20184205950166

Calculations ; Chalcogenides ; Crystallography ; Electronic equipment ; Energy conversion ; Energy gap ; Energy harvesting ; Hafnium compounds ; Monolayers ; Nanostructured materials ; Nanotechnology ; Photocatalysts ; Piezoelectricity ; Redox reactions ; Selenium compounds ; Titanium oxides ; Transition metal oxides ; Transition metals ; Zirconium compounds

Energy Conversion Issues:525.5 ; Metallurgy and Metallography:531 ; Electricity: Basic Concepts and Phenomena:701.1 ; Chemical Reactions:802.2 ; Chemical Agents and Basic Industrial Chemicals:803 ; Inorganic Compounds:804.2 ; Mathematics:921 ; Crystalline Solids:933.1

Web of Science

1.Univ Macau, Joint Key Lab Minist Educ, Inst Appl Phys & Mat Engn, Macau, Peoples R China
2.South China Normal Univ, Sch Phys & Telecommun Engn, Guangzhou 510006, Guangdong, Peoples R China
3.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China

Chen, Wenzhou,Hou, Xianhua,Shi, Xingqiang,et al. Two-Dimensional Janus Transition Metal Oxides and Chalcogenides: Multifunctional Properties for Photocatalysts, Electronics, and Energy Conversion[J]. ACS Applied Materials & Interfaces,2018,10(41):35289-35295.

Chen, Wenzhou,Hou, Xianhua,Shi, Xingqiang,&Pan, Hui.(2018).Two-Dimensional Janus Transition Metal Oxides and Chalcogenides: Multifunctional Properties for Photocatalysts, Electronics, and Energy Conversion.ACS Applied Materials & Interfaces,10(41),35289-35295.

Chen, Wenzhou,et al."Two-Dimensional Janus Transition Metal Oxides and Chalcogenides: Multifunctional Properties for Photocatalysts, Electronics, and Energy Conversion".ACS Applied Materials & Interfaces 10.41(2018):35289-35295.