Substitutional and interstitial impurity p-type doping of thermoelectric Mg2Si: a theoretical study

ABSTRACTWe present results of a comprehensive set of first-principles total-energy calculations of native and impurity-defect complexes in ZnO and use these results to elucidate the problems that occur in efforts to achieve p-type doping. The analysis naturally leads to new approaches that are likely to overcome the difficulties. The results provide detailed explanations of recent puzzling observations made in attempts to produce p-type ZnO.

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Theoretical Study on the Electronic and Structural Properties of p-Type Transparent Conducting Metal Oxides

10.7567/ssdm.2006.p-9-3 ◽

2006 ◽

Author(s):

Chen Lv ◽

Xiaojing Wang ◽

Agalya Govindasamy ◽

Hideyuki Tsuboi ◽

Michihisa Koyama ◽

...

Keyword(s):

Metal Oxides ◽

Structural Properties ◽

Theoretical Study ◽

Transparent Conducting ◽

Conducting Metal Oxides ◽

P Type ◽

Electronic And Structural Properties

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A theoretical study of field emission from p-type diamond films

Eleventh International Vacuum Microelectronics Conference. IVMC'98 (Cat. No.98TH8382) ◽

10.1109/ivmc.1998.728694 ◽

2002 ◽

Author(s):

Qing-An Huang ◽

Ming Qin ◽

Bin Zhang ◽

Qi-Jing Zheng

Keyword(s):

Field Emission ◽

Theoretical Study ◽

Diamond Films ◽

P Type

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A Theoretical Study of Negative Bias Temperature Instability in p-Type NEMFET

2010 18th Biennial University/Government/Industry Micro/Nano Symposium ◽

10.1109/ugim.2010.5508940 ◽

2010 ◽

Cited By ~ 3

Author(s):

Ankit Jain ◽

Ahmad Ehteshamul Islam ◽

Muhammad Ashraful Alam

Keyword(s):

Theoretical Study ◽

Negative Bias ◽

Negative Bias Temperature Instability ◽

Temperature Instability ◽

Bias Temperature Instability ◽

P Type

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Theoretical study on the interaction of p-type impurities with hydrogen in ZnO

SCIENTIA SINICA Physica, Mechanica & Astronomica ◽

10.1360/132012-613 ◽

2012 ◽

Vol 42 (11) ◽

pp. 1124-1134

Author(s):

Jun HU ◽

HaiYan HE ◽

BiCai PAN

Keyword(s):

Theoretical Study ◽

P Type

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Theoretical Study of Effects of Anchoring Groups on Photovoltaic Properties of a Triarylamine-Based p-Type Sensitizer

ACS Omega ◽

10.1021/acsomega.0c03522 ◽

2020 ◽

Vol 5 (36) ◽

pp. 23491-23496

Author(s):

Su-Qin Zhou ◽

Qi-Ying Xia ◽

Li-Xiao Kong ◽

Karuppasamy Ayyanar ◽

Xue-Hai Ju

Keyword(s):

Theoretical Study ◽

Photovoltaic Properties ◽

Anchoring Groups ◽

P Type

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Theoretical study of the spontaneous electron-hole exciton condensates between n and p-type MoS2 monolayers, toward beyond CMOS applications

2015 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) ◽

10.1109/sispad.2015.7292274 ◽

2015 ◽

Author(s):

Xian Wu ◽

Xuehao Mou ◽

Leonard F. Register ◽

Sanjay K. Banerjee

Keyword(s):

Theoretical Study ◽

Electron Hole ◽

Beyond Cmos ◽

P Type

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Theoretical Study of the Effect of (F, Li) Codoping on P-Type Tendency in ZnO

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.189-193.1660 ◽

2011 ◽

Vol 189-193 ◽

pp. 1660-1663

Author(s):

Zhi Hua Xiong ◽

Lan Li Chen ◽

Qi Xin Wan

Keyword(s):

Formation Energy ◽

Theoretical Study ◽

First Principle ◽

First Principle Calculations ◽

Rich Condition ◽

Transition Level ◽

P Type ◽

Zno Doping

Based on the first-principle calculations, we present a study for p-type ZnO doping. The calculated results show that (F, Li) codoping can suppress the formation of interstitial Li because the formation energy of FO-LiZn is lower than that of FO-Lii under O-rich condition. However, it is also found that FO-LiZn codoping could not realize p-type ZnO because FO-LiZn forms a fully passive complex. Interestingly, we further find FO-2LiZn is a stable acceptor that has lower formation energy and shallower transition level under O-rich condition. We expect this study might be helpful for synthesizing good p-type ZnO by controlling (F, Li) codoping.

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